NP-MRD: Showing NP-Card for 2-[(2-amino-1,3-dihydroxypropylidene)amino]-3-{3,4-dihydroxy-5-[4-(c-hydroxycarbonimidoylimino)-3-methyl-2-oxopyrimidin-1-yl]thiolan-2-yl}-3-hydroxypropanoic acid (NP0224140)

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Record Information

Version

2.0

Created at

2022-09-06 02:25:53 UTC

Updated at

2022-09-06 02:25:53 UTC

NP-MRD ID

NP0224140

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(2-amino-1,3-dihydroxypropylidene)amino]-3-{3,4-dihydroxy-5-[4-(c-hydroxycarbonimidoylimino)-3-methyl-2-oxopyrimidin-1-yl]thiolan-2-yl}-3-hydroxypropanoic acid

Description

2-[(2-Amino-1,3-dihydroxypropylidene)amino]-3-(3,4-dihydroxy-5-{4-[(C-hydroxycarbonimidoyl)imino]-3-methyl-2-oxo-1,2,3,4-tetrahydropyrimidin-1-yl}thiolan-2-yl)-3-hydroxypropanoic acid belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. 2-[(2-Amino-1,3-dihydroxypropylidene)amino]-3-(3,4-dihydroxy-5-{4-[(C-hydroxycarbonimidoyl)imino]-3-methyl-2-oxo-1,2,3,4-tetrahydropyrimidin-1-yl}thiolan-2-yl)-3-hydroxypropanoic acid is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004171504412D          

 32 33  0  0  0  0            999 V2000
    0.1520   -1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2383   -0.3826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4292    0.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1828   -0.2333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2691   -1.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6016   -1.5387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0227   -1.3893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3429    0.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107    1.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0782    0.7734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8319    1.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034    1.9159    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8239    2.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    2.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0614    2.7166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8239    3.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9989    3.4311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864    4.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9989    4.8601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7614    4.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489    3.4311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489    4.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4761    4.8601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    4.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8239    4.8601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0614    4.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1594    1.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664    1.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5463    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6326   -0.1240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920   -0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6594   -0.5320    0.0000 O   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  2  0  0  0  0
  4  5  1  4  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 11 29  1  0  0  0  0
 29 30  1  0  0  0  0
 10 31  1  0  0  0  0
  2 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END


  Mrv1533004171504412D          

 32 33  0  0  0  0            999 V2000
    0.1520   -1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2383   -0.3826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4292    0.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1828   -0.2333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2691   -1.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6016   -1.5387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0227   -1.3893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3429    0.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107    1.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0782    0.7734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8319    1.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034    1.9159    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8239    2.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    2.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0614    2.7166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8239    3.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9989    3.4311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864    4.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9989    4.8601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7614    4.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489    3.4311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489    4.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4761    4.8601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    4.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8239    4.8601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0614    4.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1594    1.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664    1.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5463    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6326   -0.1240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920   -0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6594   -0.5320    0.0000 O   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  2  0  0  0  0
  4  5  1  4  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 11 29  1  0  0  0  0
 29 30  1  0  0  0  0
 10 31  1  0  0  0  0
  2 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0224140

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C(=O)N(C=CC1=NC(N)=O)C1SC(C(O)C(NC(=O)C(N)CO)C(O)=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N6O9S/c1-21-6(19-15(18)30)2-3-22(16(21)31)13-10(26)9(25)11(32-13)8(24)7(14(28)29)20-12(27)5(17)4-23/h2-3,5,7-11,13,23-26H,4,17H2,1H3,(H2,18,30)(H,20,27)(H,28,29)

> <INCHI_KEY>
NGJDTPRGDCKRHD-UHFFFAOYSA-N

> <FORMULA>
C16H24N6O9S

> <MOLECULAR_WEIGHT>
476.46

> <EXACT_MASS>
476.132547551

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
44.727400675547216

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-amino-3-hydroxypropanamido)-3-{5-[4-(carbamoylimino)-3-methyl-2-oxo-1,2,3,4-tetrahydropyrimidin-1-yl]-3,4-dihydroxythiolan-2-yl}-3-hydroxypropanoic acid

> <ALOGPS_LOGP>
-2.22

> <JCHEM_LOGP>
-7.201130321082813

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.18561502335373

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.200863936388826

> <JCHEM_PKA_STRONGEST_BASIC>
7.849238744902292

> <JCHEM_POLAR_SURFACE_AREA>
252.33999999999995

> <JCHEM_REFRACTIVITY>
106.20379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-amino-3-hydroxypropanamido)-3-{5-[4-(carbamoylimino)-3-methyl-2-oxopyrimidin-1-yl]-3,4-dihydroxythiolan-2-yl}-3-hydroxypropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       0.284  -2.246   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.445  -0.714   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -0.801   0.191   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -2.208  -0.435   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -2.369  -1.967   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.123  -2.872   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      -3.776  -2.593   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -0.640   1.723   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.767   2.349   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       2.013   1.444   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       3.419   2.070   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0       3.740   3.576   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0       5.271   3.737   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.041   5.071   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.581   5.071   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.271   6.405   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       3.731   6.405   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       2.961   7.738   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.731   9.072   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.421   7.738   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       0.651   6.405   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       0.651   9.072   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.889   9.072   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.041   7.738   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.271   9.072   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       7.581   7.738   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.898   2.331   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.404   2.010   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.753   1.300   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.914  -0.231   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.852  -0.088   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.098  -0.993   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   31                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    3    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   31                                                  
CONECT   11   10   12   29                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   27                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24   16   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   13   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   11   30                                                  
CONECT   30   29                                                            
CONECT   31   10    2   32                                                  
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

View in JSmol

Synonyms

Value	Source
2-[(2-Amino-1,3-dihydroxypropylidene)amino]-3-(3,4-dihydroxy-5-{4-[(C-hydroxycarbonimidoyl)imino]-3-methyl-2-oxo-1,2,3,4-tetrahydropyrimidin-1-yl}thiolan-2-yl)-3-hydroxypropanoate	Generator

Chemical Formula

C₁₆H₂₄N₆O₉S

Average Mass

476.4600 Da

Monoisotopic Mass

476.13255 Da

IUPAC Name

2-(2-amino-3-hydroxypropanamido)-3-{5-[4-(carbamoylimino)-3-methyl-2-oxo-1,2,3,4-tetrahydropyrimidin-1-yl]-3,4-dihydroxythiolan-2-yl}-3-hydroxypropanoic acid

Traditional Name

2-(2-amino-3-hydroxypropanamido)-3-{5-[4-(carbamoylimino)-3-methyl-2-oxopyrimidin-1-yl]-3,4-dihydroxythiolan-2-yl}-3-hydroxypropanoic acid

CAS Registry Number

Not Available

SMILES

CN1C(=O)N(C=CC1=NC(N)=O)C1SC(C(O)C(NC(=O)C(N)CO)C(O)=O)C(O)C1O

InChI Identifier

InChI=1S/C16H24N6O9S/c1-21-6(19-15(18)30)2-3-22(16(21)31)13-10(26)9(25)11(32-13)8(24)7(14(28)29)20-12(27)5(17)4-23/h2-3,5,7-11,13,23-26H,4,17H2,1H3,(H2,18,30)(H,20,27)(H,28,29)

InChI Key

NGJDTPRGDCKRHD-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
N-acyl-alpha amino acid or derivatives
Pyrimidine thionucleoside
N-acyl-alpha-amino acid
Alpha-amino acid or derivatives
Pyrimidone
Beta-hydroxy acid
Thia fatty acid
Hydroxy fatty acid
Pyrimidine
Hydropyrimidine
Hydroxy acid
Fatty acyl
Imidolactam
Heteroaromatic compound
Thiolane
Urea
Secondary alcohol
Amino acid
Amino acid or derivatives
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Thioether
Imine
Organic oxygen compound
Hydrocarbon derivative
Primary aliphatic amine
Organic oxide
Carbonyl group
Alcohol
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Primary alcohol
Primary amine
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

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	-2.2	ALOGPS
logP	-7.2	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.2	ChemAxon
pKa (Strongest Basic)	7.85	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	252.34 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	106.2 m³·mol⁻¹	ChemAxon
Polarizability	44.73 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(2-amino-1,3-dihydroxypropylidene)amino]-3-{3,4-dihydroxy-5-[4-(c-hydroxycarbonimidoylimino)-3-methyl-2-oxopyrimidin-1-yl]thiolan-2-yl}-3-hydroxypropanoic acid (NP0224140)

MOL for NP0224140 (2-[(2-amino-1,3-dihydroxypropylidene)amino]-3-{3,4-dihydroxy-5-[4-(c-hydroxycarbonimidoylimino)-3-methyl-2-oxopyrimidin-1-yl]thiolan-2-yl}-3-hydroxypropanoic acid)

3D MOL for NP0224140 (2-[(2-amino-1,3-dihydroxypropylidene)amino]-3-{3,4-dihydroxy-5-[4-(c-hydroxycarbonimidoylimino)-3-methyl-2-oxopyrimidin-1-yl]thiolan-2-yl}-3-hydroxypropanoic acid)

3D SDF for NP0224140 (2-[(2-amino-1,3-dihydroxypropylidene)amino]-3-{3,4-dihydroxy-5-[4-(c-hydroxycarbonimidoylimino)-3-methyl-2-oxopyrimidin-1-yl]thiolan-2-yl}-3-hydroxypropanoic acid)

3D-SDF for NP0224140 (2-[(2-amino-1,3-dihydroxypropylidene)amino]-3-{3,4-dihydroxy-5-[4-(c-hydroxycarbonimidoylimino)-3-methyl-2-oxopyrimidin-1-yl]thiolan-2-yl}-3-hydroxypropanoic acid)

PDB for NP0224140 (2-[(2-amino-1,3-dihydroxypropylidene)amino]-3-{3,4-dihydroxy-5-[4-(c-hydroxycarbonimidoylimino)-3-methyl-2-oxopyrimidin-1-yl]thiolan-2-yl}-3-hydroxypropanoic acid)

3D PDB for NP0224140 (2-[(2-amino-1,3-dihydroxypropylidene)amino]-3-{3,4-dihydroxy-5-[4-(c-hydroxycarbonimidoylimino)-3-methyl-2-oxopyrimidin-1-yl]thiolan-2-yl}-3-hydroxypropanoic acid)

SMILES for NP0224140 (2-[(2-amino-1,3-dihydroxypropylidene)amino]-3-{3,4-dihydroxy-5-[4-(c-hydroxycarbonimidoylimino)-3-methyl-2-oxopyrimidin-1-yl]thiolan-2-yl}-3-hydroxypropanoic acid)

INCHI for NP0224140 (2-[(2-amino-1,3-dihydroxypropylidene)amino]-3-{3,4-dihydroxy-5-[4-(c-hydroxycarbonimidoylimino)-3-methyl-2-oxopyrimidin-1-yl]thiolan-2-yl}-3-hydroxypropanoic acid)

Structure for NP0224140 (2-[(2-amino-1,3-dihydroxypropylidene)amino]-3-{3,4-dihydroxy-5-[4-(c-hydroxycarbonimidoylimino)-3-methyl-2-oxopyrimidin-1-yl]thiolan-2-yl}-3-hydroxypropanoic acid)

3D Structure for NP0224140 (2-[(2-amino-1,3-dihydroxypropylidene)amino]-3-{3,4-dihydroxy-5-[4-(c-hydroxycarbonimidoylimino)-3-methyl-2-oxopyrimidin-1-yl]thiolan-2-yl}-3-hydroxypropanoic acid)