[(2R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-[(2S,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-3,4-dihydroxyoxolan-3-yl]ethyl hydrogen phosphate

C23H27N10O11P — CID 174011327

About [(2R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-[(2S,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-3,4-dihydroxyoxolan-3-yl]ethyl hydrogen phosphate

[(2R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-[(2S,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-3,4-dihydroxyoxolan-3-yl]ethyl hydrogen phosphate (PubChem CID 174011327) has the molecular formula C23H27N10O11P and a molecular weight of 650.50 g/mol. Its IUPAC name is [(2R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-[(2S,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-3,4-dihydroxyoxolan-3-yl]ethyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-[(2S,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-3,4-dihydroxyoxolan-3-yl]ethyl hydrogen phosphate
• PubChem CID: 174011327
• Molecular Formula: C23H27N10O11P
• Molecular Weight: 650.50 g/mol
• Exact Mass: 650.16
• IUPAC Name: [(2R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-[(2S,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-3,4-dihydroxyoxolan-3-yl]ethyl hydrogen phosphate
• SMILES: C#C[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)C(O)C1(O)CCOP(=O)(O)OC1C(O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C23H27N10O11P/c1-2-10-23(38,15(36)21(43-10)32-7-28-11-16(24)26-6-27-17(11)32)3-4-41-45(39,40)44-14-13(35)9(5-34)42-20(14)33-8-29-12-18(33)30-22(25)31-19(12)37/h1,6-10,13-15,20-21,34-36,38H,3-5H2,(H,39,40)(H2,24,26,27)(H3,25,30,31,37)/t9-,10+,13?,14?,15?,20-,21-,23?/m1/s1
• InChIKey: YRZARIJEUZEQRM-KBVUWSISSA-N
• XLogP: -3.11
• TPSA: 314.35 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	650.50
LogP ≤ 5	-3.11
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-[(2S,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-3,4-dihydroxyoxolan-3-yl]ethyl hydrogen phosphate?

The IUPAC name of [(2R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-[(2S,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-3,4-dihydroxyoxolan-3-yl]ethyl hydrogen phosphate (CID 174011327) is [(2R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-[(2S,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-3,4-dihydroxyoxolan-3-yl]ethyl hydrogen phosphate.

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

The canonical SMILES for [(2R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-[(2S,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-3,4-dihydroxyoxolan-3-yl]ethyl hydrogen phosphate is C#C[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)C(O)C1(O)CCOP(=O)(O)OC1C(O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.

What is the InChIKey of [(2R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-[(2S,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-3,4-dihydroxyoxolan-3-yl]ethyl hydrogen phosphate?

The InChIKey is YRZARIJEUZEQRM-KBVUWSISSA-N. The full InChI is InChI=1S/C23H27N10O11P/c1-2-10-23(38,15(36)21(43-10)32-7-28-11-16(24)26-6-27-17(11)32)3-4-41-45(39,40)44-14-13(35)9(5-34)42-20(14)33-8-29-12-18(33)30-22(25)31-19(12)37/h1,6-10,13-15,20-21,34-36,38H,3-5H2,(H,39,40)(H2,24,26,27)(H3,25,30,31,37)/t9-,10+,13?,14?,15?,20-,21-,23?/m1/s1.

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

[(2R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-[(2S,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-3,4-dihydroxyoxolan-3-yl]ethyl hydrogen phosphate has a molecular weight of 650.50 g/mol, XLogP of -3.11, 9 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-[(2S,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-3,4-dihydroxyoxolan-3-yl]ethyl hydrogen phosphate is sourced from PubChem (CID 174011327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).