[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate

C18H26N6O15P2 — CID 163027163

About [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate

[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate (PubChem CID 163027163) has the molecular formula C18H26N6O15P2 and a molecular weight of 628.38 g/mol. Its IUPAC name is [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
• PubChem CID: 163027163
• Molecular Formula: C18H26N6O15P2
• Molecular Weight: 628.38 g/mol
• Exact Mass: 628.09
• IUPAC Name: [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
• SMILES: Nc1ccn(C2OC(COP(=O)(O)OC3C(COP(=O)(O)O)OC(n4ccc(N)nc4=O)C3O)C(O)C2O)c(=O)n1
• InChI: InChI=1S/C18H26N6O15P2/c19-9-1-3-23(17(28)21-9)15-12(26)11(25)7(37-15)5-36-41(33,34)39-14-8(6-35-40(30,31)32)38-16(13(14)27)24-4-2-10(20)22-18(24)29/h1-4,7-8,11-16,25-27H,5-6H2,(H,33,34)(H2,19,21,28)(H2,20,22,29)(H2,30,31,32)
• InChIKey: SMPRZROHMIPVJH-UHFFFAOYSA-N
• XLogP: -3.85
• TPSA: 323.49 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	628.38
LogP ≤ 5	-3.85
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate?

The IUPAC name of [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate (CID 163027163) is [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate.

What is the SMILES notation for [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate?

The canonical SMILES for [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate is Nc1ccn(C2OC(COP(=O)(O)OC3C(COP(=O)(O)O)OC(n4ccc(N)nc4=O)C3O)C(O)C2O)c(=O)n1.

What is the InChIKey of [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate?

The InChIKey is SMPRZROHMIPVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O15P2/c19-9-1-3-23(17(28)21-9)15-12(26)11(25)7(37-15)5-36-41(33,34)39-14-8(6-35-40(30,31)32)38-16(13(14)27)24-4-2-10(20)22-18(24)29/h1-4,7-8,11-16,25-27H,5-6H2,(H,33,34)(H2,19,21,28)(H2,20,22,29)(H2,30,31,32).

What are the key properties of [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate?

[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate has a molecular weight of 628.38 g/mol, XLogP of -3.85, 10 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 163027163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).