[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,4S,5R)-4-fluoro-5-(2-hydroxyethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl] hydrogen phosphate

C21H25FN9O10P — CID 174011434

About [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,4S,5R)-4-fluoro-5-(2-hydroxyethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl] hydrogen phosphate

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,4S,5R)-4-fluoro-5-(2-hydroxyethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl] hydrogen phosphate (PubChem CID 174011434) has the molecular formula C21H25FN9O10P and a molecular weight of 613.46 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,4S,5R)-4-fluoro-5-(2-hydroxyethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,4S,5R)-4-fluoro-5-(2-hydroxyethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl] hydrogen phosphate
• PubChem CID: 174011434
• Molecular Formula: C21H25FN9O10P
• Molecular Weight: 613.46 g/mol
• Exact Mass: 613.14
• IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,4S,5R)-4-fluoro-5-(2-hydroxyethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl] hydrogen phosphate
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@@H](F)[C@@H](CCO)O[C@H]2n2cnc3c(=O)[nH]cnc32)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C21H25FN9O10P/c22-10-8(1-2-32)39-21(31-7-29-12-18(31)26-5-27-19(12)35)15(10)41-42(36,37)38-3-9-13(33)14(34)20(40-9)30-6-28-11-16(23)24-4-25-17(11)30/h4-10,13-15,20-21,32-34H,1-3H2,(H,36,37)(H2,23,24,25)(H,26,27,35)/t8-,9-,10+,13-,14-,15-,20-,21-/m1/s1
• InChIKey: VWXYOZWURLIFQC-UZJYAAOJSA-N
• XLogP: -1.72
• TPSA: 268.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	613.46
LogP ≤ 5	-1.72
H-Bond Donors ≤ 5	6
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,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,4S,5R)-4-fluoro-5-(2-hydroxyethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl] hydrogen phosphate?

The IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,4S,5R)-4-fluoro-5-(2-hydroxyethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl] hydrogen phosphate (CID 174011434) is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,4S,5R)-4-fluoro-5-(2-hydroxyethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl] hydrogen phosphate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,4S,5R)-4-fluoro-5-(2-hydroxyethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl] hydrogen phosphate?

The canonical SMILES for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,4S,5R)-4-fluoro-5-(2-hydroxyethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl] hydrogen phosphate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@@H](F)[C@@H](CCO)O[C@H]2n2cnc3c(=O)[nH]cnc32)[C@@H](O)[C@H]1O.

What is the InChIKey of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,4S,5R)-4-fluoro-5-(2-hydroxyethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl] hydrogen phosphate?

The InChIKey is VWXYOZWURLIFQC-UZJYAAOJSA-N. The full InChI is InChI=1S/C21H25FN9O10P/c22-10-8(1-2-32)39-21(31-7-29-12-18(31)26-5-27-19(12)35)15(10)41-42(36,37)38-3-9-13(33)14(34)20(40-9)30-6-28-11-16(23)24-4-25-17(11)30/h4-10,13-15,20-21,32-34H,1-3H2,(H,36,37)(H2,23,24,25)(H,26,27,35)/t8-,9-,10+,13-,14-,15-,20-,21-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,4S,5R)-4-fluoro-5-(2-hydroxyethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl] hydrogen phosphate?

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,4S,5R)-4-fluoro-5-(2-hydroxyethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl] hydrogen phosphate has a molecular weight of 613.46 g/mol, XLogP of -1.72, 9 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,4S,5R)-4-fluoro-5-(2-hydroxyethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 174011434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).