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

C23H30N9O11P — CID 174011270

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

[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-[(2R,3S,4R,5R)-5-(6-ethylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl hydrogen phosphate (PubChem CID 174011270) has the molecular formula C23H30N9O11P and a molecular weight of 639.52 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-[(2R,3S,4R,5R)-5-(6-ethylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-[(2R,3S,4R,5R)-5-(6-ethylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl hydrogen phosphate
• PubChem CID: 174011270
• Molecular Formula: C23H30N9O11P
• Molecular Weight: 639.52 g/mol
• Exact Mass: 639.18
• IUPAC Name: [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-[(2R,3S,4R,5R)-5-(6-ethylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl hydrogen phosphate
• SMILES: CCc1ncnc2c1ncn2[C@@H]1O[C@H](CCOP(=O)(O)O[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(=O)[nH]c(N)nc32)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C23H30N9O11P/c1-2-9-12-18(26-6-25-9)31(7-27-12)21-16(36)14(34)10(41-21)3-4-40-44(38,39)43-17-15(35)11(5-33)42-22(17)32-8-28-13-19(32)29-23(24)30-20(13)37/h6-8,10-11,14-17,21-22,33-36H,2-5H2,1H3,(H,38,39)(H3,24,29,30,37)/t10-,11-,14-,15-,16-,17-,21-,22-/m1/s1
• InChIKey: BRAHGGZPAVKOKM-NRJOTZKJSA-N
• XLogP: -2.13
• TPSA: 288.33 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	639.52
LogP ≤ 5	-2.13
H-Bond Donors ≤ 5	7
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,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-[(2R,3S,4R,5R)-5-(6-ethylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl hydrogen phosphate?

The IUPAC name of [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-[(2R,3S,4R,5R)-5-(6-ethylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl hydrogen phosphate (CID 174011270) is [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-[(2R,3S,4R,5R)-5-(6-ethylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl hydrogen phosphate.

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

The canonical SMILES for [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-[(2R,3S,4R,5R)-5-(6-ethylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl hydrogen phosphate is CCc1ncnc2c1ncn2[C@@H]1O[C@H](CCOP(=O)(O)O[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(=O)[nH]c(N)nc32)[C@@H](O)[C@H]1O.

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

The InChIKey is BRAHGGZPAVKOKM-NRJOTZKJSA-N. The full InChI is InChI=1S/C23H30N9O11P/c1-2-9-12-18(26-6-25-9)31(7-27-12)21-16(36)14(34)10(41-21)3-4-40-44(38,39)43-17-15(35)11(5-33)42-22(17)32-8-28-13-19(32)29-23(24)30-20(13)37/h6-8,10-11,14-17,21-22,33-36H,2-5H2,1H3,(H,38,39)(H3,24,29,30,37)/t10-,11-,14-,15-,16-,17-,21-,22-/m1/s1.

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

[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-[(2R,3S,4R,5R)-5-(6-ethylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl hydrogen phosphate has a molecular weight of 639.52 g/mol, XLogP of -2.13, 10 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-[(2R,3S,4R,5R)-5-(6-ethylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl hydrogen phosphate is sourced from PubChem (CID 174011270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).