[(2R,3S,5R)-5-(2-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate

C20H25N10O8P — CID 102355348

About [(2R,3S,5R)-5-(2-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate

[(2R,3S,5R)-5-(2-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 102355348) has the molecular formula C20H25N10O8P and a molecular weight of 564.46 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(2-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(2-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 102355348
• Molecular Formula: C20H25N10O8P
• Molecular Weight: 564.46 g/mol
• Exact Mass: 564.16
• IUPAC Name: [(2R,3S,5R)-5-(2-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
• SMILES: Nc1ncc2ncn([C@H]3C[C@H](OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)C[C@@H]4O)[C@@H](CO)O3)c2n1
• InChI: InChI=1S/C20H25N10O8P/c21-17-16-19(25-6-24-17)30(8-27-16)14-1-10(32)13(37-14)5-35-39(33,34)38-11-2-15(36-12(11)4-31)29-7-26-9-3-23-20(22)28-18(9)29/h3,6-8,10-15,31-32H,1-2,4-5H2,(H,33,34)(H2,21,24,25)(H2,22,23,28)/t10-,11-,12+,13+,14+,15+/m0/s1
• InChIKey: PIPRAYKOVLEEGS-BBZRCZKMSA-N
• XLogP: -0.74
• TPSA: 253.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.46
LogP ≤ 5	-0.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [(2R,3S,5R)-5-(2-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 102355348) is [(2R,3S,5R)-5-(2-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [(2R,3S,5R)-5-(2-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [(2R,3S,5R)-5-(2-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate is Nc1ncc2ncn([C@H]3C[C@H](OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)C[C@@H]4O)[C@@H](CO)O3)c2n1.

What is the InChIKey of [(2R,3S,5R)-5-(2-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is PIPRAYKOVLEEGS-BBZRCZKMSA-N. The full InChI is InChI=1S/C20H25N10O8P/c21-17-16-19(25-6-24-17)30(8-27-16)14-1-10(32)13(37-14)5-35-39(33,34)38-11-2-15(36-12(11)4-31)29-7-26-9-3-23-20(22)28-18(9)29/h3,6-8,10-15,31-32H,1-2,4-5H2,(H,33,34)(H2,21,24,25)(H2,22,23,28)/t10-,11-,12+,13+,14+,15+/m0/s1.

What are the key properties of [(2R,3S,5R)-5-(2-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?

[(2R,3S,5R)-5-(2-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 564.46 g/mol, XLogP of -0.74, 8 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(2-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 102355348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).