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Showing NP-Card for Glycineamideribotide (NP0334696)

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Record Information
Version2.0
Created at2024-09-10 19:33:56 UTC
Updated at2024-09-10 19:33:56 UTC
NP-MRD IDNP0334696
Secondary Accession NumbersNone
Natural Product Identification
Common NameGlycineamideribotide
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0334696 (Glycineamideribotide)


  Mrv2104 05252322062D          

 18 18  0  0  0  0            999 V2000
10001.391910000.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.106710000.1508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.819410000.5628    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10002.409510001.2755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.534210000.1508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.233410001.2755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.8852 9998.7044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.627810000.5628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0941 9998.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.913810000.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.199910000.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9138 9999.3263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.485710000.1508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.006310000.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.338910000.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.5938 9999.3754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.4188 9999.3754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.673710000.1600    0.0000 C   0  0  1  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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 18  1  1  6  0  0  0
 17  7  1  1  0  0  0
 15  8  1  6  0  0  0
 16  9  1  1  0  0  0
M  END
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3D MOL for NP0334696 (Glycineamideribotide)

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3D SDF for NP0334696 (Glycineamideribotide)

  Mrv2104 05252322062D          

 18 18  0  0  0  0            999 V2000
10001.391910000.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.106710000.1508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.819410000.5628    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10002.409510001.2755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.534210000.1508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.233410001.2755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.8852 9998.7044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.627810000.5628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0941 9998.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.913810000.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.199910000.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9138 9999.3263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.485710000.1508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.006310000.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.338910000.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.5938 9999.3754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.4188 9999.3754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.673710000.1600    0.0000 C   0  0  1  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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 18  1  1  6  0  0  0
 17  7  1  1  0  0  0
 15  8  1  6  0  0  0
 16  9  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0334696

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NCC(=O)N[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/t3-,5-,6-,7-/s2

> <INCHI_KEY>
OBQMLSFOUZUIOB-VVXDDPDLNA-N

> <FORMULA>
C7H15N2O8P

> <MOLECULAR_WEIGHT>
286.177

> <EXACT_MASS>
286.056602449

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
23.698343293865314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(2-aminoacetamido)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <JCHEM_LOGP>
-4.650616976017661

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.245768050847792

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2255744528280512

> <JCHEM_PKA_STRONGEST_BASIC>
8.141960108603826

> <JCHEM_POLAR_SURFACE_AREA>
171.57000000000002

> <JCHEM_REFRACTIVITY>
55.2948

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
glycineamide ribonucleotide

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334696 (Glycineamideribotide)
Download
PDB for NP0334696 (Glycineamideribotide)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0    8669.2658667.717   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0    8670.5998666.948   0.000  0.00  0.00           O+0
HETATM    3  P   UNK     0    8671.9308667.717   0.000  0.00  0.00           P+0
HETATM    4  O   UNK     0    8671.1648669.048   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8673.2648666.948   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8672.7028669.048   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    8668.3198664.248   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0    8664.1058667.717   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0    8664.9768664.264   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0    8662.7728666.948   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8661.4408667.717   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0    8662.7728665.409   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0    8660.1078666.948   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0    8666.6788667.871   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0    8665.4338666.965   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8665.9088665.501   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8667.4488665.501   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8667.9248666.965   0.000  0.00  0.00           C+0
CONECT    1    2   18                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
CONECT    7   17                                                            
CONECT    8   10   15                                                       
CONECT    9   16                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10   13                                                       
CONECT   12   10                                                            
CONECT   13   11                                                            
CONECT   14   15   18                                                       
CONECT   15   16   14    8                                                  
CONECT   16   15   17    9                                                  
CONECT   17   16   18    7                                                  
CONECT   18   17   14    1                                                  
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

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3D PDB for NP0334696 (Glycineamideribotide)
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SMILES for NP0334696 (Glycineamideribotide)
NCC(=O)N[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Download
INCHI for NP0334696 (Glycineamideribotide)
InChI=1/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/t3-,5-,6-,7-/s2
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View in JSmol
SynonymsNot Available
Chemical FormulaC7H15N2O8P
Average Mass286.1770 Da
Monoisotopic Mass286.05660 Da
IUPAC Name{[(2R,3S,4R,5R)-5-(2-aminoacetamido)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid
Traditional Nameglycineamide ribonucleotide
CAS Registry NumberNot Available
SMILES
NCC(=O)N[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
InChI Identifier
InChI=1/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/t3-,5-,6-,7-/s2
InChI KeyOBQMLSFOUZUIOB-VVXDDPDLNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-4.7ChemAxon
pKa (Strongest Acidic)1.23ChemAxon
pKa (Strongest Basic)8.14ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area171.57 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity55.29 m³·mol⁻¹ChemAxon
Polarizability23.7 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available