2-[[(2R,3S,4S,5S)-5-(2-amino-3-methyl-6-oxo-2,5-dihydro-1H-pyridin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]acetic acid

C13H21N2O9P — CID 3008470

About 2-[[(2R,3S,4S,5S)-5-(2-amino-3-methyl-6-oxo-2,5-dihydro-1H-pyridin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]acetic acid

2-[[(2R,3S,4S,5S)-5-(2-amino-3-methyl-6-oxo-2,5-dihydro-1H-pyridin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]acetic acid (PubChem CID 3008470) has the molecular formula C13H21N2O9P and a molecular weight of 380.29 g/mol. Its IUPAC name is 2-[[(2R,3S,4S,5S)-5-(2-amino-3-methyl-6-oxo-2,5-dihydro-1H-pyridin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2R,3S,4S,5S)-5-(2-amino-3-methyl-6-oxo-2,5-dihydro-1H-pyridin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]acetic acid
• PubChem CID: 3008470
• Molecular Formula: C13H21N2O9P
• Molecular Weight: 380.29 g/mol
• Exact Mass: 380.10
• IUPAC Name: 2-[[(2R,3S,4S,5S)-5-(2-amino-3-methyl-6-oxo-2,5-dihydro-1H-pyridin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]acetic acid
• SMILES: CC1=CC([C@@H]2O[C@H](COP(=O)(O)CC(=O)O)[C@@H](O)[C@@H]2O)C(=O)NC1N
• InChI: InChI=1S/C13H21N2O9P/c1-5-2-6(13(20)15-12(5)14)11-10(19)9(18)7(24-11)3-23-25(21,22)4-8(16)17/h2,6-7,9-12,18-19H,3-4,14H2,1H3,(H,15,20)(H,16,17)(H,21,22)/t6?,7-,9-,10+,11+,12?/m1/s1
• InChIKey: OOLZTQKPPIBNQH-AQNVVLNISA-N
• XLogP: -2.26
• TPSA: 188.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.29
LogP ≤ 5	-2.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3S,4S,5S)-5-(2-amino-3-methyl-6-oxo-2,5-dihydro-1H-pyridin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]acetic acid?

The IUPAC name of 2-[[(2R,3S,4S,5S)-5-(2-amino-3-methyl-6-oxo-2,5-dihydro-1H-pyridin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]acetic acid (CID 3008470) is 2-[[(2R,3S,4S,5S)-5-(2-amino-3-methyl-6-oxo-2,5-dihydro-1H-pyridin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]acetic acid.

What is the SMILES notation for 2-[[(2R,3S,4S,5S)-5-(2-amino-3-methyl-6-oxo-2,5-dihydro-1H-pyridin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]acetic acid?

The canonical SMILES for 2-[[(2R,3S,4S,5S)-5-(2-amino-3-methyl-6-oxo-2,5-dihydro-1H-pyridin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]acetic acid is CC1=CC([C@@H]2O[C@H](COP(=O)(O)CC(=O)O)[C@@H](O)[C@@H]2O)C(=O)NC1N.

What is the InChIKey of 2-[[(2R,3S,4S,5S)-5-(2-amino-3-methyl-6-oxo-2,5-dihydro-1H-pyridin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]acetic acid?

The InChIKey is OOLZTQKPPIBNQH-AQNVVLNISA-N. The full InChI is InChI=1S/C13H21N2O9P/c1-5-2-6(13(20)15-12(5)14)11-10(19)9(18)7(24-11)3-23-25(21,22)4-8(16)17/h2,6-7,9-12,18-19H,3-4,14H2,1H3,(H,15,20)(H,16,17)(H,21,22)/t6?,7-,9-,10+,11+,12?/m1/s1.

What are the key properties of 2-[[(2R,3S,4S,5S)-5-(2-amino-3-methyl-6-oxo-2,5-dihydro-1H-pyridin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]acetic acid?

2-[[(2R,3S,4S,5S)-5-(2-amino-3-methyl-6-oxo-2,5-dihydro-1H-pyridin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]acetic acid has a molecular weight of 380.29 g/mol, XLogP of -2.26, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,3S,4S,5S)-5-(2-amino-3-methyl-6-oxo-2,5-dihydro-1H-pyridin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]acetic acid is sourced from PubChem (CID 3008470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).