bis[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate

C20H24N10O10P- — CID 23421155

About bis[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate

bis[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate (PubChem CID 23421155) has the molecular formula C20H24N10O10P- and a molecular weight of 595.45 g/mol. Its IUPAC name is bis[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate.

Molecular Properties

• Compound Name: bis[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate
• PubChem CID: 23421155
• Molecular Formula: C20H24N10O10P-
• Molecular Weight: 595.45 g/mol
• Exact Mass: 595.14
• IUPAC Name: bis[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C20H25N10O10P/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(39-19)1-37-41(35,36)38-2-8-12(32)14(34)20(40-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H2,21,23,25)(H2,22,24,26)/p-1/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
• InChIKey: BHANORHBGGAOIV-XPWFQUROSA-M
• XLogP: -3.43
• TPSA: 297.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	595.45
LogP ≤ 5	-3.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate?

The IUPAC name of bis[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate (CID 23421155) is bis[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate.

What is the SMILES notation for bis[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate?

The canonical SMILES for bis[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O.

What is the InChIKey of bis[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate?

The InChIKey is BHANORHBGGAOIV-XPWFQUROSA-M. The full InChI is InChI=1S/C20H25N10O10P/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(39-19)1-37-41(35,36)38-2-8-12(32)14(34)20(40-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H2,21,23,25)(H2,22,24,26)/p-1/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1.

What are the key properties of bis[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate?

bis[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate has a molecular weight of 595.45 g/mol, XLogP of -3.43, 8 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate is sourced from PubChem (CID 23421155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).