[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-(4-benzamido-2,5-dimethoxyanilino)-3-oxopropyl] hydrogen phosphate

C28H33N7O15P2 — CID 135404887

About [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-(4-benzamido-2,5-dimethoxyanilino)-3-oxopropyl] hydrogen phosphate

[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-(4-benzamido-2,5-dimethoxyanilino)-3-oxopropyl] hydrogen phosphate (PubChem CID 135404887) has the molecular formula C28H33N7O15P2 and a molecular weight of 769.55 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-(4-benzamido-2,5-dimethoxyanilino)-3-oxopropyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-(4-benzamido-2,5-dimethoxyanilino)-3-oxopropyl] hydrogen phosphate
• PubChem CID: 135404887
• Molecular Formula: C28H33N7O15P2
• Molecular Weight: 769.55 g/mol
• Exact Mass: 769.15
• IUPAC Name: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-(4-benzamido-2,5-dimethoxyanilino)-3-oxopropyl] hydrogen phosphate
• SMILES: COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C28H33N7O15P2/c1-45-17-11-16(32-25(39)14-6-4-3-5-7-14)18(46-2)10-15(17)31-20(36)8-9-47-51(41,42)50-52(43,44)48-12-19-22(37)23(38)27(49-19)35-13-30-21-24(35)33-28(29)34-26(21)40/h3-7,10-11,13,19,22-23,27,37-38H,8-9,12H2,1-2H3,(H,31,36)(H,32,39)(H,41,42)(H,43,44)(H3,29,33,34,40)/t19-,22-,23-,27-/m1/s1
• InChIKey: BDYQVTUBNHLPKA-CPLTYXLBSA-N
• XLogP: 0.87
• TPSA: 318.23 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	769.55
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	8
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-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-(4-benzamido-2,5-dimethoxyanilino)-3-oxopropyl] hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-(4-benzamido-2,5-dimethoxyanilino)-3-oxopropyl] hydrogen phosphate (CID 135404887) is [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-(4-benzamido-2,5-dimethoxyanilino)-3-oxopropyl] hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-(4-benzamido-2,5-dimethoxyanilino)-3-oxopropyl] hydrogen phosphate?

The canonical SMILES for [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-(4-benzamido-2,5-dimethoxyanilino)-3-oxopropyl] hydrogen phosphate is COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-(4-benzamido-2,5-dimethoxyanilino)-3-oxopropyl] hydrogen phosphate?

The InChIKey is BDYQVTUBNHLPKA-CPLTYXLBSA-N. The full InChI is InChI=1S/C28H33N7O15P2/c1-45-17-11-16(32-25(39)14-6-4-3-5-7-14)18(46-2)10-15(17)31-20(36)8-9-47-51(41,42)50-52(43,44)48-12-19-22(37)23(38)27(49-19)35-13-30-21-24(35)33-28(29)34-26(21)40/h3-7,10-11,13,19,22-23,27,37-38H,8-9,12H2,1-2H3,(H,31,36)(H,32,39)(H,41,42)(H,43,44)(H3,29,33,34,40)/t19-,22-,23-,27-/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-(4-benzamido-2,5-dimethoxyanilino)-3-oxopropyl] hydrogen phosphate?

[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-(4-benzamido-2,5-dimethoxyanilino)-3-oxopropyl] hydrogen phosphate has a molecular weight of 769.55 g/mol, XLogP of 0.87, 15 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-(4-benzamido-2,5-dimethoxyanilino)-3-oxopropyl] hydrogen phosphate is sourced from PubChem (CID 135404887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).