NP-MRD: Showing NP-Card for N1-Aminopropylagmatine (NP0005926)

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Record Information

Version

2.0

Created at

2020-12-09 03:02:25 UTC

Updated at

2021-07-15 16:53:21 UTC

NP-MRD ID

NP0005926

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N1-Aminopropylagmatine

Provided By

NPAtlas

Description

N1-Aminopropylagmatine is found in Thermus thermophilus. N1-Aminopropylagmatine was first documented in 2005 (PMID: 15983049). Based on a literature review very few articles have been published on N(1)-aminoaminopropylagmatine.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118243D          

 34 33  0  0  0  0            999 V2000
   -4.7518    1.5884   -0.5119 N   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5269    0.9758    0.7763 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2543   -0.4877    0.5666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0364   -0.7194   -0.3001 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8422   -0.1642    0.2574 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7482   -0.4341   -0.6326 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5705    0.1024   -0.1544 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6128   -0.2598   -1.1915 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9857    0.2402   -0.7990 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4443   -0.2984    0.4408 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6795   -0.2320    0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5994    0.3753   -0.1255 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1232   -0.7638    1.9745 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5978    2.2144   -0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8530    0.9206   -1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4965    1.0436    1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7035    1.4952    1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1784   -0.9647    1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1420   -0.9157    0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9451   -1.8291   -0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2176   -0.2988   -1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6743   -0.3921    1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9691    0.0387   -1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6212   -1.5441   -0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5478    1.1977    0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8907   -0.3484    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6307   -1.3499   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666    0.1911   -2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6632   -0.0332   -1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899    1.3421   -0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9029   -0.0816   -1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9723    1.3183    0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6422   -1.6579    1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9367   -0.2688    2.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  3  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
M  END

     RDKit          3D

 34 33  0  0  0  0  0  0  0  0999 V2000
   -4.7518    1.5884   -0.5119 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5269    0.9758    0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2543   -0.4877    0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0364   -0.7194   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8422   -0.1642    0.2574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482   -0.4341   -0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5705    0.1024   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128   -0.2598   -1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857    0.2402   -0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4443   -0.2984    0.4408 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6795   -0.2320    0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5994    0.3753   -0.1255 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1232   -0.7638    1.9745 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5978    2.2144   -0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8530    0.9206   -1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4965    1.0436    1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7035    1.4952    1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1784   -0.9647    1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1420   -0.9157    0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9451   -1.8291   -0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2176   -0.2988   -1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6743   -0.3921    1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9691    0.0387   -1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6212   -1.5441   -0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5478    1.1977    0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8907   -0.3484    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6307   -1.3499   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666    0.1911   -2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6632   -0.0332   -1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899    1.3421   -0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9029   -0.0816   -1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9723    1.3183    0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6422   -1.6579    1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9367   -0.2688    2.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
M  END


  Mrv1652306242118243D          

 34 33  0  0  0  0            999 V2000
   -4.7518    1.5884   -0.5119 N   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5269    0.9758    0.7763 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2543   -0.4877    0.5666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0364   -0.7194   -0.3001 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8422   -0.1642    0.2574 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7482   -0.4341   -0.6326 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5705    0.1024   -0.1544 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6128   -0.2598   -1.1915 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9857    0.2402   -0.7990 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4443   -0.2984    0.4408 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6795   -0.2320    0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5994    0.3753   -0.1255 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1232   -0.7638    1.9745 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5978    2.2144   -0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8530    0.9206   -1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4965    1.0436    1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7035    1.4952    1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1784   -0.9647    1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1420   -0.9157    0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9451   -1.8291   -0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2176   -0.2988   -1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6743   -0.3921    1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9691    0.0387   -1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6212   -1.5441   -0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5478    1.1977    0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8907   -0.3484    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6307   -1.3499   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666    0.1911   -2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6632   -0.0332   -1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899    1.3421   -0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9029   -0.0816   -1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9723    1.3183    0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6422   -1.6579    1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9367   -0.2688    2.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  3  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005926

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N([H])C(=NC([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C8H21N5/c9-4-3-6-12-5-1-2-7-13-8(10)11/h12H,1-7,9H2,(H4,10,11,13)

> <INCHI_KEY>
XYCUJKFFVBCJEF-UHFFFAOYSA-N

> <FORMULA>
C8H21N5

> <MOLECULAR_WEIGHT>
187.2858

> <EXACT_MASS>
187.179695697

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
22.657333842190518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N''-{4-[(3-aminopropyl)amino]butyl}guanidine

> <ALOGPS_LOGP>
-1.04

> <JCHEM_LOGP>
-1.5372680239999998

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_BASIC>
11.791222881343225

> <JCHEM_POLAR_SURFACE_AREA>
102.44999999999999

> <JCHEM_REFRACTIVITY>
55.3902

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N''-{4-[(3-aminopropyl)amino]butyl}guanidine

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 34 33  0  0  0  0  0  0  0  0999 V2000
   -4.7518    1.5884   -0.5119 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5269    0.9758    0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2543   -0.4877    0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0364   -0.7194   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8422   -0.1642    0.2574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482   -0.4341   -0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5705    0.1024   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128   -0.2598   -1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857    0.2402   -0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4443   -0.2984    0.4408 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6795   -0.2320    0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5994    0.3753   -0.1255 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1232   -0.7638    1.9745 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5978    2.2144   -0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8530    0.9206   -1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4965    1.0436    1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7035    1.4952    1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1784   -0.9647    1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1420   -0.9157    0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9451   -1.8291   -0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2176   -0.2988   -1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6743   -0.3921    1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9691    0.0387   -1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6212   -1.5441   -0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5478    1.1977    0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8907   -0.3484    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6307   -1.3499   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666    0.1911   -2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6632   -0.0332   -1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899    1.3421   -0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9029   -0.0816   -1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9723    1.3183    0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6422   -1.6579    1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9367   -0.2688    2.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  N   UNK     0      -4.752   1.588  -0.512  0.00  0.00           N+0
HETATM    2  C   UNK     0      -4.527   0.976   0.776  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.254  -0.488   0.567  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.036  -0.719  -0.300  0.00  0.00           C+0
HETATM    5  N   UNK     0      -1.842  -0.164   0.257  0.00  0.00           N+0
HETATM    6  C   UNK     0      -0.748  -0.434  -0.633  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.571   0.102  -0.154  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.613  -0.260  -1.192  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.986   0.240  -0.799  0.00  0.00           C+0
HETATM   10  N   UNK     0       3.444  -0.298   0.441  0.00  0.00           N+0
HETATM   11  C   UNK     0       4.680  -0.232   0.754  0.00  0.00           C+0
HETATM   12  N   UNK     0       5.599   0.375  -0.126  0.00  0.00           N+0
HETATM   13  N   UNK     0       5.123  -0.764   1.974  0.00  0.00           N+0
HETATM   14  H   UNK     0      -5.598   2.214  -0.517  0.00  0.00           H+0
HETATM   15  H   UNK     0      -4.853   0.921  -1.288  0.00  0.00           H+0
HETATM   16  H   UNK     0      -5.497   1.044   1.332  0.00  0.00           H+0
HETATM   17  H   UNK     0      -3.704   1.495   1.303  0.00  0.00           H+0
HETATM   18  H   UNK     0      -4.178  -0.965   1.549  0.00  0.00           H+0
HETATM   19  H   UNK     0      -5.142  -0.916   0.058  0.00  0.00           H+0
HETATM   20  H   UNK     0      -2.945  -1.829  -0.424  0.00  0.00           H+0
HETATM   21  H   UNK     0      -3.218  -0.299  -1.295  0.00  0.00           H+0
HETATM   22  H   UNK     0      -1.674  -0.392   1.241  0.00  0.00           H+0
HETATM   23  H   UNK     0      -0.969   0.039  -1.605  0.00  0.00           H+0
HETATM   24  H   UNK     0      -0.621  -1.544  -0.743  0.00  0.00           H+0
HETATM   25  H   UNK     0       0.548   1.198   0.011  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.891  -0.348   0.806  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.631  -1.350  -1.333  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.367   0.191  -2.176  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.663  -0.033  -1.655  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.990   1.342  -0.737  0.00  0.00           H+0
HETATM   31  H   UNK     0       5.903  -0.082  -1.009  0.00  0.00           H+0
HETATM   32  H   UNK     0       5.972   1.318   0.147  0.00  0.00           H+0
HETATM   33  H   UNK     0       5.642  -1.658   1.996  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.937  -0.269   2.863  0.00  0.00           H+0
CONECT    1    2   14   15                                                  
CONECT    2    1    3   16   17                                             
CONECT    3    2    4   18   19                                             
CONECT    4    3    5   20   21                                             
CONECT    5    4    6   22                                                  
CONECT    6    5    7   23   24                                             
CONECT    7    6    8   25   26                                             
CONECT    8    7    9   27   28                                             
CONECT    9    8   10   29   30                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11   31   32                                                  
CONECT   13   11   33   34                                                  
CONECT   14    1                                                            
CONECT   15    1                                                            
CONECT   16    2                                                            
CONECT   17    2                                                            
CONECT   18    3                                                            
CONECT   19    3                                                            
CONECT   20    4                                                            
CONECT   21    4                                                            
CONECT   22    5                                                            
CONECT   23    6                                                            
CONECT   24    6                                                            
CONECT   25    7                                                            
CONECT   26    7                                                            
CONECT   27    8                                                            
CONECT   28    8                                                            
CONECT   29    9                                                            
CONECT   30    9                                                            
CONECT   31   12                                                            
CONECT   32   12                                                            
CONECT   33   13                                                            
CONECT   34   13                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   66    0
END

RDKit          3D

34 33  0  0  0  0  0  0  0  0999 V2000
   -4.7518    1.5884   -0.5119 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5269    0.9758    0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2543   -0.4877    0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0364   -0.7194   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8422   -0.1642    0.2574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482   -0.4341   -0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5705    0.1024   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128   -0.2598   -1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857    0.2402   -0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4443   -0.2984    0.4408 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6795   -0.2320    0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5994    0.3753   -0.1255 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1232   -0.7638    1.9745 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5978    2.2144   -0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8530    0.9206   -1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4965    1.0436    1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7035    1.4952    1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1784   -0.9647    1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1420   -0.9157    0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9451   -1.8291   -0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2176   -0.2988   -1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6743   -0.3921    1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9691    0.0387   -1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6212   -1.5441   -0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5478    1.1977    0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8907   -0.3484    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6307   -1.3499   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666    0.1911   -2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6632   -0.0332   -1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899    1.3421   -0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9029   -0.0816   -1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9723    1.3183    0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6422   -1.6579    1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9367   -0.2688    2.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
N(1)-(3-Aminoaminopropyl)agmatine	ChEBI
N1-Aminopropylagmatine	Kegg

Chemical Formula

C₈H₂₁N₅

Average Mass

187.2858 Da

Monoisotopic Mass

187.17970 Da

IUPAC Name

N''-{4-[(3-aminopropyl)amino]butyl}guanidine

Traditional Name

N''-{4-[(3-aminopropyl)amino]butyl}guanidine

CAS Registry Number

Not Available

SMILES

NCCCNCCCCN=C(N)N

InChI Identifier

InChI=1S/C8H21N5/c9-4-3-6-12-5-1-2-7-13-8(10)11/h12H,1-7,9H2,(H4,10,11,13)

InChI Key

XYCUJKFFVBCJEF-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Thermus thermophilus	NPAtlas	15983049

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as guanidines. These are compounds containing a guanidine moiety, with the general structure (R1R2N)(R3R4N)C=N-R5.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Guanidines

Direct Parent

Guanidines

Alternative Parents

Substituents

Guanidine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Secondary amine
Secondary aliphatic amine
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Primary aliphatic amine
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

guanidines (CHEBI:64339 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-1	ALOGPS
logP	-1.5	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Basic)	11.79	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	102.45 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	55.39 m³·mol⁻¹	ChemAxon
Polarizability	22.66 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA004097

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

471600

KEGG Compound ID

C20560

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

541551

PDB ID

Not Available

ChEBI ID

64339

Good Scents ID

Not Available

References

General References

Ohnuma M, Terui Y, Tamakoshi M, Mitome H, Niitsu M, Samejima K, Kawashima E, Oshima T: N1-aminopropylagmatine, a new polyamine produced as a key intermediate in polyamine biosynthesis of an extreme thermophile, Thermus thermophilus. J Biol Chem. 2005 Aug 26;280(34):30073-82. doi: 10.1074/jbc.M413332200. Epub 2005 Jun 27. [PubMed:15983049 ]

Showing NP-Card for N1-Aminopropylagmatine (NP0005926)

MOL for NP0005926 (N1-Aminopropylagmatine)

3D MOL for NP0005926 (N1-Aminopropylagmatine)

3D SDF for NP0005926 (N1-Aminopropylagmatine)

3D-SDF for NP0005926 (N1-Aminopropylagmatine)

PDB for NP0005926 (N1-Aminopropylagmatine)

3D PDB for NP0005926 (N1-Aminopropylagmatine)

SMILES for NP0005926 (N1-Aminopropylagmatine)

INCHI for NP0005926 (N1-Aminopropylagmatine)

Structure for NP0005926 (N1-Aminopropylagmatine)

3D Structure for NP0005926 (N1-Aminopropylagmatine)