[(2R,3R,5S)-5-[[[(2R,3S,5R)-5-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium

C35H39N10O13P2+ — CID 142610383

About [(2R,3R,5S)-5-[[[(2R,3S,5R)-5-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium

[(2R,3R,5S)-5-[[[(2R,3S,5R)-5-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 142610383) has the molecular formula C35H39N10O13P2+ and a molecular weight of 869.70 g/mol. Its IUPAC name is [(2R,3R,5S)-5-[[[(2R,3S,5R)-5-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [(2R,3R,5S)-5-[[[(2R,3S,5R)-5-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
• PubChem CID: 142610383
• Molecular Formula: C35H39N10O13P2+
• Molecular Weight: 869.70 g/mol
• Exact Mass: 869.22
• IUPAC Name: [(2R,3R,5S)-5-[[[(2R,3S,5R)-5-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
• SMILES: CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(OCCC#N)O[C@H]3C[C@H](n4ccc5c(NC(=O)c6ccccc6)ncnc54)O[C@@H]3CO)C[C@H]2O[P+](=O)O)c(=O)[nH]1
• InChI: InChI=1S/C35H38N10O13P2/c1-19(2)31(47)42-35-41-30-27(33(49)43-35)39-18-45(30)34-24(57-59(50)51)13-21(55-34)16-54-60(52,53-12-6-10-36)58-23-14-26(56-25(23)15-46)44-11-9-22-28(37-17-38-29(22)44)40-32(48)20-7-4-3-5-8-20/h3-5,7-9,11,17-19,21,23-26,34,46H,6,12-16H2,1-2H3,(H3-,37,38,40,41,42,43,47,48,49,50,51)/p+1/t21-,23-,24+,25+,26+,34+,60?/m0/s1
• InChIKey: SYQLPWDUTIRCGO-HGNNYOGISA-O
• XLogP: 3.45
• TPSA: 306.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.70
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5S)-5-[[[(2R,3S,5R)-5-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The IUPAC name of [(2R,3R,5S)-5-[[[(2R,3S,5R)-5-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium (CID 142610383) is [(2R,3R,5S)-5-[[[(2R,3S,5R)-5-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium.

What is the SMILES notation for [(2R,3R,5S)-5-[[[(2R,3S,5R)-5-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The canonical SMILES for [(2R,3R,5S)-5-[[[(2R,3S,5R)-5-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium is CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(OCCC#N)O[C@H]3C[C@H](n4ccc5c(NC(=O)c6ccccc6)ncnc54)O[C@@H]3CO)C[C@H]2O[P+](=O)O)c(=O)[nH]1.

What is the InChIKey of [(2R,3R,5S)-5-[[[(2R,3S,5R)-5-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The InChIKey is SYQLPWDUTIRCGO-HGNNYOGISA-O. The full InChI is InChI=1S/C35H38N10O13P2/c1-19(2)31(47)42-35-41-30-27(33(49)43-35)39-18-45(30)34-24(57-59(50)51)13-21(55-34)16-54-60(52,53-12-6-10-36)58-23-14-26(56-25(23)15-46)44-11-9-22-28(37-17-38-29(22)44)40-32(48)20-7-4-3-5-8-20/h3-5,7-9,11,17-19,21,23-26,34,46H,6,12-16H2,1-2H3,(H3-,37,38,40,41,42,43,47,48,49,50,51)/p+1/t21-,23-,24+,25+,26+,34+,60?/m0/s1.

What are the key properties of [(2R,3R,5S)-5-[[[(2R,3S,5R)-5-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?

[(2R,3R,5S)-5-[[[(2R,3S,5R)-5-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 869.70 g/mol, XLogP of 3.45, 17 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5S)-5-[[[(2R,3S,5R)-5-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 142610383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).