[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [5-(6-aminopurin-7-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] [5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] phosphate

C29H38N13O20P3 — CID 162912763

About [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [5-(6-aminopurin-7-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] [5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] phosphate

[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [5-(6-aminopurin-7-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] [5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] phosphate (PubChem CID 162912763) has the molecular formula C29H38N13O20P3 and a molecular weight of 981.62 g/mol. Its IUPAC name is [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [5-(6-aminopurin-7-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] [5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] phosphate.

Molecular Properties

• Compound Name: [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [5-(6-aminopurin-7-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] [5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] phosphate
• PubChem CID: 162912763
• Molecular Formula: C29H38N13O20P3
• Molecular Weight: 981.62 g/mol
• Exact Mass: 981.16
• IUPAC Name: [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [5-(6-aminopurin-7-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] [5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] phosphate
• SMILES: Nc1ccn(C2OC(COP(=O)(OC3C(COP(=O)(O)O)OC(n4cnc5c(N)ncnc54)C3O)OC3C(COP(=O)(O)O)OC(n4cnc5ncnc(N)c54)C3O)C(O)C2O)c(=O)n1
• InChI: InChI=1S/C29H38N13O20P3/c30-13-1-2-40(29(47)39-13)26-17(44)16(43)10(58-26)3-57-65(54,61-20-11(4-55-63(48,49)50)59-27(18(20)45)41-9-38-24-15(41)23(32)34-6-35-24)62-21-12(5-56-64(51,52)53)60-28(19(21)46)42-8-37-14-22(31)33-7-36-25(14)42/h1-2,6-12,16-21,26-28,43-46H,3-5H2,(H2,30,39,47)(H2,31,33,36)(H2,32,34,35)(H2,48,49,50)(H2,51,52,53)
• InChIKey: AZFOYBHGHSFKBP-UHFFFAOYSA-N
• XLogP: -4.08
• TPSA: 487.04 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 29
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.62
LogP ≤ 5	-4.08
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	29

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-(6-aminopurin-7-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] [5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] phosphate?

The IUPAC name of [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [5-(6-aminopurin-7-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] [5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] phosphate (CID 162912763) is [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [5-(6-aminopurin-7-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] [5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] phosphate.

What is the SMILES notation for [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [5-(6-aminopurin-7-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] [5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] phosphate?

The canonical SMILES for [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [5-(6-aminopurin-7-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] [5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] phosphate is Nc1ccn(C2OC(COP(=O)(OC3C(COP(=O)(O)O)OC(n4cnc5c(N)ncnc54)C3O)OC3C(COP(=O)(O)O)OC(n4cnc5ncnc(N)c54)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-(6-aminopurin-7-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] [5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] phosphate?

The InChIKey is AZFOYBHGHSFKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N13O20P3/c30-13-1-2-40(29(47)39-13)26-17(44)16(43)10(58-26)3-57-65(54,61-20-11(4-55-63(48,49)50)59-27(18(20)45)41-9-38-24-15(41)23(32)34-6-35-24)62-21-12(5-56-64(51,52)53)60-28(19(21)46)42-8-37-14-22(31)33-7-36-25(14)42/h1-2,6-12,16-21,26-28,43-46H,3-5H2,(H2,30,39,47)(H2,31,33,36)(H2,32,34,35)(H2,48,49,50)(H2,51,52,53).

What are the key properties of [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [5-(6-aminopurin-7-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] [5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] phosphate?

[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [5-(6-aminopurin-7-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] [5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] phosphate has a molecular weight of 981.62 g/mol, XLogP of -4.08, 16 rotatable bonds, 11 hydrogen bond donors, and 29 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-(6-aminopurin-7-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] [5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] phosphate is sourced from PubChem (CID 162912763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).