[(2R,3S,5R)-5-(2-amino-4-hydroxy-6,8-dioxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate

C20H26N10O14P2 — CID 11802779

About [(2R,3S,5R)-5-(2-amino-4-hydroxy-6,8-dioxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate

[(2R,3S,5R)-5-(2-amino-4-hydroxy-6,8-dioxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 11802779) has the molecular formula C20H26N10O14P2 and a molecular weight of 692.43 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(2-amino-4-hydroxy-6,8-dioxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(2-amino-4-hydroxy-6,8-dioxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 11802779
• Molecular Formula: C20H26N10O14P2
• Molecular Weight: 692.43 g/mol
• Exact Mass: 692.11
• IUPAC Name: [(2R,3S,5R)-5-(2-amino-4-hydroxy-6,8-dioxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
• SMILES: NC1=NC2(O)C(=NC(=O)N2[C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3OP(=O)(O)O)[C@@H](CO)O2)C(=O)N1
• InChI: InChI=1S/C20H26N10O14P2/c21-15-13-16(24-5-23-15)29(6-25-13)11-1-8(43-45(35,36)37)10(42-11)4-40-46(38,39)44-7-2-12(41-9(7)3-31)30-19(33)26-14-17(32)27-18(22)28-20(14,30)34/h5-12,31,34H,1-4H2,(H,38,39)(H2,21,23,24)(H2,35,36,37)(H3,22,27,28,32)/t7-,8-,9+,10+,11+,12+,20?/m0/s1
• InChIKey: QUFVOSSUFKGXAY-AJKOJGPMSA-N
• XLogP: -3.25
• TPSA: 351.21 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	692.43
LogP ≤ 5	-3.25
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 [(2R,3S,5R)-5-(2-amino-4-hydroxy-6,8-dioxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [(2R,3S,5R)-5-(2-amino-4-hydroxy-6,8-dioxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate (CID 11802779) is [(2R,3S,5R)-5-(2-amino-4-hydroxy-6,8-dioxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [(2R,3S,5R)-5-(2-amino-4-hydroxy-6,8-dioxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [(2R,3S,5R)-5-(2-amino-4-hydroxy-6,8-dioxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate is NC1=NC2(O)C(=NC(=O)N2[C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3OP(=O)(O)O)[C@@H](CO)O2)C(=O)N1.

What is the InChIKey of [(2R,3S,5R)-5-(2-amino-4-hydroxy-6,8-dioxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is QUFVOSSUFKGXAY-AJKOJGPMSA-N. The full InChI is InChI=1S/C20H26N10O14P2/c21-15-13-16(24-5-23-15)29(6-25-13)11-1-8(43-45(35,36)37)10(42-11)4-40-46(38,39)44-7-2-12(41-9(7)3-31)30-19(33)26-14-17(32)27-18(22)28-20(14,30)34/h5-12,31,34H,1-4H2,(H,38,39)(H2,21,23,24)(H2,35,36,37)(H3,22,27,28,32)/t7-,8-,9+,10+,11+,12+,20?/m0/s1.

What are the key properties of [(2R,3S,5R)-5-(2-amino-4-hydroxy-6,8-dioxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate?

[(2R,3S,5R)-5-(2-amino-4-hydroxy-6,8-dioxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 692.43 g/mol, XLogP of -3.25, 10 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(2-amino-4-hydroxy-6,8-dioxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 11802779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).