3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]hexyl]-4-prop-2-enoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C48H62N7O7P — CID 67084921

About 3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]hexyl]-4-prop-2-enoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]hexyl]-4-prop-2-enoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 67084921) has the molecular formula C48H62N7O7P and a molecular weight of 880.04 g/mol. Its IUPAC name is 3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]hexyl]-4-prop-2-enoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]hexyl]-4-prop-2-enoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• PubChem CID: 67084921
• Molecular Formula: C48H62N7O7P
• Molecular Weight: 880.04 g/mol
• Exact Mass: 879.44
• IUPAC Name: 3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]hexyl]-4-prop-2-enoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• SMILES: C=CCO[C@@H]1[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](C(CCCCC)OC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C48H62N7O7P/c1-9-11-13-19-40(61-48(35-17-14-12-15-18-35,36-20-24-38(56-7)25-21-36)37-22-26-39(57-8)27-23-37)42-43(62-63(59-30-16-28-49)55(33(3)4)34(5)6)44(58-29-10-2)47(60-42)54-32-53-41-45(50)51-31-52-46(41)54/h10,12,14-15,17-18,20-27,31-34,40,42-44,47H,2,9,11,13,16,19,29-30H2,1,3-8H3,(H2,50,51,52)/t40?,42-,43-,44-,47-,63?/m1/s1
• InChIKey: JEUDTYPQRFTJOX-VMIRCRIISA-N
• XLogP: 9.51
• TPSA: 161.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.04
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]hexyl]-4-prop-2-enoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The IUPAC name of 3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]hexyl]-4-prop-2-enoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 67084921) is 3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]hexyl]-4-prop-2-enoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

What is the SMILES notation for 3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]hexyl]-4-prop-2-enoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The canonical SMILES for 3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]hexyl]-4-prop-2-enoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is C=CCO[C@@H]1[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](C(CCCCC)OC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1cnc2c(N)ncnc21.

What is the InChIKey of 3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]hexyl]-4-prop-2-enoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The InChIKey is JEUDTYPQRFTJOX-VMIRCRIISA-N. The full InChI is InChI=1S/C48H62N7O7P/c1-9-11-13-19-40(61-48(35-17-14-12-15-18-35,36-20-24-38(56-7)25-21-36)37-22-26-39(57-8)27-23-37)42-43(62-63(59-30-16-28-49)55(33(3)4)34(5)6)44(58-29-10-2)47(60-42)54-32-53-41-45(50)51-31-52-46(41)54/h10,12,14-15,17-18,20-27,31-34,40,42-44,47H,2,9,11,13,16,19,29-30H2,1,3-8H3,(H2,50,51,52)/t40?,42-,43-,44-,47-,63?/m1/s1.

What are the key properties of 3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]hexyl]-4-prop-2-enoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]hexyl]-4-prop-2-enoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 880.04 g/mol, XLogP of 9.51, 24 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]hexyl]-4-prop-2-enoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 67084921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).