[1-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-1-hydroxyethyl]phosphonic acid

C12H21N2O14P3 — CID 139368451

IUPAC[1-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-1-hydroxyethyl]phosphonic acid
SMILESCC(O)(P(=O)(O)O)P(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)cc2=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H21N2O14P3/c1-12(18,29(19,20)21)30(22,23)28-31(24,25)26-5-7-9(16)10(17)11(27-7)14-3-2-6(13)4-8(14)15/h2-4,7,9-11,16-18H,5,13H2,1H3,(H,22,23)(H,24,25)(H2,19,20,21)/t7-,9-,10+,11-,12?/m1/s1
InChIKeyGBTWQSSOCRWJCR-AZMJIDJFSA-N
MW510.22 g/mol
LogP-1.79
Rot. Bonds8

About [1-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-1-hydroxyethyl]phosphonic acid

[1-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-1-hydroxyethyl]phosphonic acid (PubChem CID 139368451) has the molecular formula C12H21N2O14P3 and a molecular weight of 510.22 g/mol. Its IUPAC name is [1-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-1-hydroxyethyl]phosphonic acid.

Molecular Properties

Compound Name[1-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-1-hydroxyethyl]phosphonic acid
PubChem CID139368451
Molecular FormulaC12H21N2O14P3
Molecular Weight510.22 g/mol
Exact Mass510.02
IUPAC Name[1-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-1-hydroxyethyl]phosphonic acid
SMILESCC(O)(P(=O)(O)O)P(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)cc2=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H21N2O14P3/c1-12(18,29(19,20)21)30(22,23)28-31(24,25)26-5-7-9(16)10(17)11(27-7)14-3-2-6(13)4-8(14)15/h2-4,7,9-11,16-18H,5,13H2,1H3,(H,22,23)(H,24,25)(H2,19,20,21)/t7-,9-,10+,11-,12?/m1/s1
InChIKeyGBTWQSSOCRWJCR-AZMJIDJFSA-N
XLogP-1.79
TPSA268.53 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500510.22
LogP ≤ 5-1.79
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [1-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-1-hydroxyethyl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-1-hydroxyethyl]phosphonic acid?
The IUPAC name of [1-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-1-hydroxyethyl]phosphonic acid (CID 139368451) is [1-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-1-hydroxyethyl]phosphonic acid.
What is the SMILES notation for [1-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-1-hydroxyethyl]phosphonic acid?
The canonical SMILES for [1-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-1-hydroxyethyl]phosphonic acid is CC(O)(P(=O)(O)O)P(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)cc2=O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [1-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-1-hydroxyethyl]phosphonic acid?
The InChIKey is GBTWQSSOCRWJCR-AZMJIDJFSA-N. The full InChI is InChI=1S/C12H21N2O14P3/c1-12(18,29(19,20)21)30(22,23)28-31(24,25)26-5-7-9(16)10(17)11(27-7)14-3-2-6(13)4-8(14)15/h2-4,7,9-11,16-18H,5,13H2,1H3,(H,22,23)(H,24,25)(H2,19,20,21)/t7-,9-,10+,11-,12?/m1/s1.
What are the key properties of [1-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-1-hydroxyethyl]phosphonic acid?
[1-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-1-hydroxyethyl]phosphonic acid has a molecular weight of 510.22 g/mol, XLogP of -1.79, 8 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-1-hydroxyethyl]phosphonic acid is sourced from PubChem (CID 139368451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).