[(2R,3R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-5-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-3,6-dihydropurin-9-yl)oxolan-2-yl]methyl hydrogen phosphate

C20H25N12O11P — CID 137148962

About [(2R,3R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-5-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-3,6-dihydropurin-9-yl)oxolan-2-yl]methyl hydrogen phosphate

[(2R,3R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-5-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-3,6-dihydropurin-9-yl)oxolan-2-yl]methyl hydrogen phosphate (PubChem CID 137148962) has the molecular formula C20H25N12O11P and a molecular weight of 640.47 g/mol. Its IUPAC name is [(2R,3R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-5-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-3,6-dihydropurin-9-yl)oxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-5-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-3,6-dihydropurin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 137148962
• Molecular Formula: C20H25N12O11P
• Molecular Weight: 640.47 g/mol
• Exact Mass: 640.15
• IUPAC Name: [(2R,3R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-5-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-3,6-dihydropurin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
• SMILES: [N-]=[N+]=NC1[C@@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c3NC=NC4O)[C@H](O)[C@@H]2O)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CO
• InChI: InChI=1S/C20H25N12O11P/c21-20-27-15-10(17(37)28-20)26-5-32(15)19-13(8(29-30-22)6(1-33)41-19)43-44(38,39)40-2-7-11(34)12(35)18(42-7)31-4-25-9-14(31)23-3-24-16(9)36/h3-8,11-13,16,18-19,33-36H,1-2H2,(H,23,24)(H,38,39)(H3,21,27,28,37)/t6-,7-,8?,11-,12-,13-,16?,18-,19-/m1/s1
• InChIKey: KJITYNBWQYZVKC-MEQUWCACSA-N
• XLogP: -2.27
• TPSA: 335.70 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	640.47
LogP ≤ 5	-2.27
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-5-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-3,6-dihydropurin-9-yl)oxolan-2-yl]methyl hydrogen phosphate (CID 137148962) is [(2R,3R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-5-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-3,6-dihydropurin-9-yl)oxolan-2-yl]methyl hydrogen phosphate.

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

The canonical SMILES for [(2R,3R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-5-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-3,6-dihydropurin-9-yl)oxolan-2-yl]methyl hydrogen phosphate is [N-]=[N+]=NC1[C@@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c3NC=NC4O)[C@H](O)[C@@H]2O)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CO.

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

The InChIKey is KJITYNBWQYZVKC-MEQUWCACSA-N. The full InChI is InChI=1S/C20H25N12O11P/c21-20-27-15-10(17(37)28-20)26-5-32(15)19-13(8(29-30-22)6(1-33)41-19)43-44(38,39)40-2-7-11(34)12(35)18(42-7)31-4-25-9-14(31)23-3-24-16(9)36/h3-8,11-13,16,18-19,33-36H,1-2H2,(H,23,24)(H,38,39)(H3,21,27,28,37)/t6-,7-,8?,11-,12-,13-,16?,18-,19-/m1/s1.

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

[(2R,3R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-5-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-3,6-dihydropurin-9-yl)oxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 640.47 g/mol, XLogP of -2.27, 9 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-5-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-3,6-dihydropurin-9-yl)oxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 137148962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).