3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropylamino)-4-oxo-5-(1-phenyltriazol-4-yl)-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C53H62N9O7P — CID 137251475

About 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropylamino)-4-oxo-5-(1-phenyltriazol-4-yl)-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropylamino)-4-oxo-5-(1-phenyltriazol-4-yl)-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 137251475) has the molecular formula C53H62N9O7P and a molecular weight of 968.11 g/mol. Its IUPAC name is 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropylamino)-4-oxo-5-(1-phenyltriazol-4-yl)-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropylamino)-4-oxo-5-(1-phenyltriazol-4-yl)-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• PubChem CID: 137251475
• Molecular Formula: C53H62N9O7P
• Molecular Weight: 968.11 g/mol
• Exact Mass: 967.45
• IUPAC Name: 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropylamino)-4-oxo-5-(1-phenyltriazol-4-yl)-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cc(-c4cn(-c5ccccc5)nn4)c4c(=O)[nH]c(NCC(C)C)nc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C53H62N9O7P/c1-35(2)31-55-52-56-50-49(51(63)57-52)44(45-33-61(59-58-45)41-18-13-10-14-19-41)32-60(50)48-30-46(69-70(67-29-15-28-54)62(36(3)4)37(5)6)47(68-48)34-66-53(38-16-11-9-12-17-38,39-20-24-42(64-7)25-21-39)40-22-26-43(65-8)27-23-40/h9-14,16-27,32-33,35-37,46-48H,15,29-31,34H2,1-8H3,(H2,55,56,57,63)/t46-,47+,48+,70?/m0/s1
• InChIKey: QZQAGDCVILLHTF-MHNDLEKNSA-N
• XLogP: 10.01
• TPSA: 175.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	968.11
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropylamino)-4-oxo-5-(1-phenyltriazol-4-yl)-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The IUPAC name of 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropylamino)-4-oxo-5-(1-phenyltriazol-4-yl)-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 137251475) is 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropylamino)-4-oxo-5-(1-phenyltriazol-4-yl)-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

What is the SMILES notation for 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropylamino)-4-oxo-5-(1-phenyltriazol-4-yl)-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The canonical SMILES for 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropylamino)-4-oxo-5-(1-phenyltriazol-4-yl)-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(-c4cn(-c5ccccc5)nn4)c4c(=O)[nH]c(NCC(C)C)nc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropylamino)-4-oxo-5-(1-phenyltriazol-4-yl)-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The InChIKey is QZQAGDCVILLHTF-MHNDLEKNSA-N. The full InChI is InChI=1S/C53H62N9O7P/c1-35(2)31-55-52-56-50-49(51(63)57-52)44(45-33-61(59-58-45)41-18-13-10-14-19-41)32-60(50)48-30-46(69-70(67-29-15-28-54)62(36(3)4)37(5)6)47(68-48)34-66-53(38-16-11-9-12-17-38,39-20-24-42(64-7)25-21-39)40-22-26-43(65-8)27-23-40/h9-14,16-27,32-33,35-37,46-48H,15,29-31,34H2,1-8H3,(H2,55,56,57,63)/t46-,47+,48+,70?/m0/s1.

What are the key properties of 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropylamino)-4-oxo-5-(1-phenyltriazol-4-yl)-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropylamino)-4-oxo-5-(1-phenyltriazol-4-yl)-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 968.11 g/mol, XLogP of 10.01, 22 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropylamino)-4-oxo-5-(1-phenyltriazol-4-yl)-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 137251475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).