(2R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]butanedioic acid

C13H19N4O10P — CID 25051140

About (2R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]butanedioic acid

(2R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]butanedioic acid (PubChem CID 25051140) has the molecular formula C13H19N4O10P and a molecular weight of 422.29 g/mol. Its IUPAC name is (2R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]butanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]butanedioic acid
• PubChem CID: 25051140
• Molecular Formula: C13H19N4O10P
• Molecular Weight: 422.29 g/mol
• Exact Mass: 422.08
• IUPAC Name: (2R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]butanedioic acid
• SMILES: Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)N[C@H](CC(=O)O)C(=O)O)O2)c(=O)n1
• InChI: InChI=1S/C13H19N4O10P/c14-9-1-2-17(13(23)15-9)10-4-7(18)8(27-10)5-26-28(24,25)16-6(12(21)22)3-11(19)20/h1-2,6-8,10,18H,3-5H2,(H,19,20)(H,21,22)(H2,14,15,23)(H2,16,24,25)/t6-,7+,8-,10-/m1/s1
• InChIKey: PGJLTPOKCMHNIQ-IBCQBUCCSA-N
• XLogP: -1.89
• TPSA: 223.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.29
LogP ≤ 5	-1.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]butanedioic acid?

The IUPAC name of (2R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]butanedioic acid (CID 25051140) is (2R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]butanedioic acid.

What is the SMILES notation for (2R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]butanedioic acid?

The canonical SMILES for (2R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]butanedioic acid is Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)N[C@H](CC(=O)O)C(=O)O)O2)c(=O)n1.

What is the InChIKey of (2R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]butanedioic acid?

The InChIKey is PGJLTPOKCMHNIQ-IBCQBUCCSA-N. The full InChI is InChI=1S/C13H19N4O10P/c14-9-1-2-17(13(23)15-9)10-4-7(18)8(27-10)5-26-28(24,25)16-6(12(21)22)3-11(19)20/h1-2,6-8,10,18H,3-5H2,(H,19,20)(H,21,22)(H2,14,15,23)(H2,16,24,25)/t6-,7+,8-,10-/m1/s1.

What are the key properties of (2R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]butanedioic acid?

(2R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]butanedioic acid has a molecular weight of 422.29 g/mol, XLogP of -1.89, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]butanedioic acid is sourced from PubChem (CID 25051140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).