[[(4S)-5-[2,4-dioxo-3-(pyridin-2-ylmethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate

C15H17N3O12P2-2 — CID 140617310

About [[(4S)-5-[2,4-dioxo-3-(pyridin-2-ylmethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate

[[(4S)-5-[2,4-dioxo-3-(pyridin-2-ylmethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate (PubChem CID 140617310) has the molecular formula C15H17N3O12P2-2 and a molecular weight of 493.26 g/mol. Its IUPAC name is [[(4S)-5-[2,4-dioxo-3-(pyridin-2-ylmethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(4S)-5-[2,4-dioxo-3-(pyridin-2-ylmethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate
• PubChem CID: 140617310
• Molecular Formula: C15H17N3O12P2-2
• Molecular Weight: 493.26 g/mol
• Exact Mass: 493.03
• IUPAC Name: [[(4S)-5-[2,4-dioxo-3-(pyridin-2-ylmethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate
• SMILES: O=c1ccn(C2OC(COP(=O)([O-])OP(=O)([O-])O)C(O)[C@@H]2O)c(=O)n1Cc1ccccn1
• InChI: InChI=1S/C15H19N3O12P2/c19-11-4-6-17(15(22)18(11)7-9-3-1-2-5-16-9)14-13(21)12(20)10(29-14)8-28-32(26,27)30-31(23,24)25/h1-6,10,12-14,20-21H,7-8H2,(H,26,27)(H2,23,24,25)/p-2/t10?,12?,13-,14?/m0/s1
• InChIKey: XROLJWVBGXAMIF-CVVHMSQRSA-L
• XLogP: -2.97
• TPSA: 225.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.26
LogP ≤ 5	-2.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(4S)-5-[2,4-dioxo-3-(pyridin-2-ylmethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate?

The IUPAC name of [[(4S)-5-[2,4-dioxo-3-(pyridin-2-ylmethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate (CID 140617310) is [[(4S)-5-[2,4-dioxo-3-(pyridin-2-ylmethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate.

What is the SMILES notation for [[(4S)-5-[2,4-dioxo-3-(pyridin-2-ylmethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate?

The canonical SMILES for [[(4S)-5-[2,4-dioxo-3-(pyridin-2-ylmethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate is O=c1ccn(C2OC(COP(=O)([O-])OP(=O)([O-])O)C(O)[C@@H]2O)c(=O)n1Cc1ccccn1.

What is the InChIKey of [[(4S)-5-[2,4-dioxo-3-(pyridin-2-ylmethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate?

The InChIKey is XROLJWVBGXAMIF-CVVHMSQRSA-L. The full InChI is InChI=1S/C15H19N3O12P2/c19-11-4-6-17(15(22)18(11)7-9-3-1-2-5-16-9)14-13(21)12(20)10(29-14)8-28-32(26,27)30-31(23,24)25/h1-6,10,12-14,20-21H,7-8H2,(H,26,27)(H2,23,24,25)/p-2/t10?,12?,13-,14?/m0/s1.

What are the key properties of [[(4S)-5-[2,4-dioxo-3-(pyridin-2-ylmethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate?

[[(4S)-5-[2,4-dioxo-3-(pyridin-2-ylmethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate has a molecular weight of 493.26 g/mol, XLogP of -2.97, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[(4S)-5-[2,4-dioxo-3-(pyridin-2-ylmethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate is sourced from PubChem (CID 140617310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).