N-[9-[(2R,3R,4R,5R)-5-[(E)-2-[bis(2-methoxypropan-2-yloxy)phosphoryl]-1,2-dideuterioethenyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide

C36H53N7O10P2 — CID 176840757

About N-[9-[(2R,3R,4R,5R)-5-[(E)-2-[bis(2-methoxypropan-2-yloxy)phosphoryl]-1,2-dideuterioethenyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,3R,4R,5R)-5-[(E)-2-[bis(2-methoxypropan-2-yloxy)phosphoryl]-1,2-dideuterioethenyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide (PubChem CID 176840757) has the molecular formula C36H53N7O10P2 and a molecular weight of 807.82 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5R)-5-[(E)-2-[bis(2-methoxypropan-2-yloxy)phosphoryl]-1,2-dideuterioethenyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(2R,3R,4R,5R)-5-[(E)-2-[bis(2-methoxypropan-2-yloxy)phosphoryl]-1,2-dideuterioethenyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
• PubChem CID: 176840757
• Molecular Formula: C36H53N7O10P2
• Molecular Weight: 807.82 g/mol
• Exact Mass: 807.35
• IUPAC Name: N-[9-[(2R,3R,4R,5R)-5-[(E)-2-[bis(2-methoxypropan-2-yloxy)phosphoryl]-1,2-dideuterioethenyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
• SMILES: [2H]/C(=C(/[2H])P(=O)(OC(C)(C)OC)OC(C)(C)OC)[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](OC)[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C
• InChI: InChI=1S/C36H53N7O10P2/c1-24(2)43(25(3)4)54(49-20-15-19-37)51-29-27(18-21-55(45,52-35(5,6)47-10)53-36(7,8)48-11)50-34(30(29)46-9)42-23-40-28-31(38-22-39-32(28)42)41-33(44)26-16-13-12-14-17-26/h12-14,16-18,21-25,27,29-30,34H,15,20H2,1-11H3,(H,38,39,41,44)/b21-18+/t27-,29-,30-,34-,54?/m1/s1/i18D,21D
• InChIKey: QHXBAELGBZETFA-YIVWILCZSA-N
• XLogP: 7.16
• TPSA: 190.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.82
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4R,5R)-5-[(E)-2-[bis(2-methoxypropan-2-yloxy)phosphoryl]-1,2-dideuterioethenyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[(2R,3R,4R,5R)-5-[(E)-2-[bis(2-methoxypropan-2-yloxy)phosphoryl]-1,2-dideuterioethenyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide (CID 176840757) is N-[9-[(2R,3R,4R,5R)-5-[(E)-2-[bis(2-methoxypropan-2-yloxy)phosphoryl]-1,2-dideuterioethenyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[(2R,3R,4R,5R)-5-[(E)-2-[bis(2-methoxypropan-2-yloxy)phosphoryl]-1,2-dideuterioethenyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[(2R,3R,4R,5R)-5-[(E)-2-[bis(2-methoxypropan-2-yloxy)phosphoryl]-1,2-dideuterioethenyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide is [2H]/C(=C(/[2H])P(=O)(OC(C)(C)OC)OC(C)(C)OC)[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](OC)[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C.

What is the InChIKey of N-[9-[(2R,3R,4R,5R)-5-[(E)-2-[bis(2-methoxypropan-2-yloxy)phosphoryl]-1,2-dideuterioethenyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide?

The InChIKey is QHXBAELGBZETFA-YIVWILCZSA-N. The full InChI is InChI=1S/C36H53N7O10P2/c1-24(2)43(25(3)4)54(49-20-15-19-37)51-29-27(18-21-55(45,52-35(5,6)47-10)53-36(7,8)48-11)50-34(30(29)46-9)42-23-40-28-31(38-22-39-32(28)42)41-33(44)26-16-13-12-14-17-26/h12-14,16-18,21-25,27,29-30,34H,15,20H2,1-11H3,(H,38,39,41,44)/b21-18+/t27-,29-,30-,34-,54?/m1/s1/i18D,21D.

What are the key properties of N-[9-[(2R,3R,4R,5R)-5-[(E)-2-[bis(2-methoxypropan-2-yloxy)phosphoryl]-1,2-dideuterioethenyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide?

N-[9-[(2R,3R,4R,5R)-5-[(E)-2-[bis(2-methoxypropan-2-yloxy)phosphoryl]-1,2-dideuterioethenyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 807.82 g/mol, XLogP of 7.16, 20 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,3R,4R,5R)-5-[(E)-2-[bis(2-methoxypropan-2-yloxy)phosphoryl]-1,2-dideuterioethenyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 176840757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).