3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(2-methylpropylamino)-3-octa-1,7-diynyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C52H64N7O7P — CID 135921516

About 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(2-methylpropylamino)-3-octa-1,7-diynyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(2-methylpropylamino)-3-octa-1,7-diynyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 135921516) has the molecular formula C52H64N7O7P and a molecular weight of 930.10 g/mol. Its IUPAC name is 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(2-methylpropylamino)-3-octa-1,7-diynyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-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-[6-(2-methylpropylamino)-3-octa-1,7-diynyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• PubChem CID: 135921516
• Molecular Formula: C52H64N7O7P
• Molecular Weight: 930.10 g/mol
• Exact Mass: 929.46
• IUPAC Name: 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(2-methylpropylamino)-3-octa-1,7-diynyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• SMILES: C#CCCCCC#Cc1nn([C@H]2C[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O2)c2nc(NCC(C)C)[nH]c(=O)c12
• InChI: InChI=1S/C52H64N7O7P/c1-10-11-12-13-14-18-22-44-48-49(55-51(56-50(48)60)54-34-36(2)3)58(57-44)47-33-45(66-67(64-32-19-31-53)59(37(4)5)38(6)7)46(65-47)35-63-52(39-20-16-15-17-21-39,40-23-27-42(61-8)28-24-40)41-25-29-43(62-9)30-26-41/h1,15-17,20-21,23-30,36-38,45-47H,11-14,19,32-35H2,2-9H3,(H2,54,55,56,60)/t45-,46+,47+,67?/m0/s1
• InChIKey: GQTBXMAWJQAAIL-VCTOYPRMSA-N
• XLogP: 9.71
• TPSA: 158.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.10
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(2-methylpropylamino)-3-octa-1,7-diynyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-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-[6-(2-methylpropylamino)-3-octa-1,7-diynyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 135921516) is 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(2-methylpropylamino)-3-octa-1,7-diynyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-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-[6-(2-methylpropylamino)-3-octa-1,7-diynyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-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-[6-(2-methylpropylamino)-3-octa-1,7-diynyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is C#CCCCCC#Cc1nn([C@H]2C[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O2)c2nc(NCC(C)C)[nH]c(=O)c12.

What is the InChIKey of 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(2-methylpropylamino)-3-octa-1,7-diynyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The InChIKey is GQTBXMAWJQAAIL-VCTOYPRMSA-N. The full InChI is InChI=1S/C52H64N7O7P/c1-10-11-12-13-14-18-22-44-48-49(55-51(56-50(48)60)54-34-36(2)3)58(57-44)47-33-45(66-67(64-32-19-31-53)59(37(4)5)38(6)7)46(65-47)35-63-52(39-20-16-15-17-21-39,40-23-27-42(61-8)28-24-40)41-25-29-43(62-9)30-26-41/h1,15-17,20-21,23-30,36-38,45-47H,11-14,19,32-35H2,2-9H3,(H2,54,55,56,60)/t45-,46+,47+,67?/m0/s1.

What are the key properties of 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(2-methylpropylamino)-3-octa-1,7-diynyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(2-methylpropylamino)-3-octa-1,7-diynyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 930.10 g/mol, XLogP of 9.71, 23 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(2-methylpropylamino)-3-octa-1,7-diynyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 135921516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).