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

C46H59N6O7P — CID 136918756

About 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-2-(2-methylpropylamino)-4-oxo-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-[5-methyl-2-(2-methylpropylamino)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 136918756) has the molecular formula C46H59N6O7P and a molecular weight of 838.99 g/mol. Its IUPAC name is 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-2-(2-methylpropylamino)-4-oxo-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-[5-methyl-2-(2-methylpropylamino)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• PubChem CID: 136918756
• Molecular Formula: C46H59N6O7P
• Molecular Weight: 838.99 g/mol
• Exact Mass: 838.42
• IUPAC Name: 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-2-(2-methylpropylamino)-4-oxo-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(C)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/C46H59N6O7P/c1-30(2)27-48-45-49-43-42(44(53)50-45)33(7)28-51(43)41-26-39(59-60(57-25-13-24-47)52(31(3)4)32(5)6)40(58-41)29-56-46(34-14-11-10-12-15-34,35-16-20-37(54-8)21-17-35)36-18-22-38(55-9)23-19-36/h10-12,14-23,28,30-32,39-41H,13,25-27,29H2,1-9H3,(H2,48,49,50,53)/t39-,40+,41+,60?/m0/s1
• InChIKey: WIVDPCLLLYFGGP-CHRYITDWSA-N
• XLogP: 9.08
• TPSA: 145.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.99
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[5-methyl-2-(2-methylpropylamino)-4-oxo-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-[5-methyl-2-(2-methylpropylamino)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 136918756) is 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-2-(2-methylpropylamino)-4-oxo-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-[5-methyl-2-(2-methylpropylamino)-4-oxo-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-[5-methyl-2-(2-methylpropylamino)-4-oxo-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(C)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-[5-methyl-2-(2-methylpropylamino)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The InChIKey is WIVDPCLLLYFGGP-CHRYITDWSA-N. The full InChI is InChI=1S/C46H59N6O7P/c1-30(2)27-48-45-49-43-42(44(53)50-45)33(7)28-51(43)41-26-39(59-60(57-25-13-24-47)52(31(3)4)32(5)6)40(58-41)29-56-46(34-14-11-10-12-15-34,35-16-20-37(54-8)21-17-35)36-18-22-38(55-9)23-19-36/h10-12,14-23,28,30-32,39-41H,13,25-27,29H2,1-9H3,(H2,48,49,50,53)/t39-,40+,41+,60?/m0/s1.

What are the key properties of 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-2-(2-methylpropylamino)-4-oxo-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-[5-methyl-2-(2-methylpropylamino)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 838.99 g/mol, XLogP of 9.08, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-2-(2-methylpropylamino)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 136918756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).