prop-2-enyl N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamate

C50H67N6O9PSi — CID 15867920

About prop-2-enyl N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamate

prop-2-enyl N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamate (PubChem CID 15867920) has the molecular formula C50H67N6O9PSi and a molecular weight of 955.18 g/mol. Its IUPAC name is prop-2-enyl N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamate
• PubChem CID: 15867920
• Molecular Formula: C50H67N6O9PSi
• Molecular Weight: 955.18 g/mol
• Exact Mass: 954.45
• IUPAC Name: prop-2-enyl N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamate
• SMILES: C=CCOC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)[C@@H](OP(OCC=C)N(C(C)C)C(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C50H67N6O9PSi/c1-14-29-60-48(57)54-45-42-46(52-32-51-45)55(33-53-42)47-44(65-67(12,13)49(7,8)9)43(64-66(62-30-15-2)56(34(3)4)35(5)6)41(63-47)31-61-50(36-19-17-16-18-20-36,37-21-25-39(58-10)26-22-37)38-23-27-40(59-11)28-24-38/h14-28,32-35,41,43-44,47H,1-2,29-31H2,3-13H3,(H,51,52,54,57)/t41-,43-,44-,47-,66?/m1/s1
• InChIKey: RMSXZKAXZDEGOV-FEVKEASNSA-N
• XLogP: 10.81
• TPSA: 149.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.18
LogP ≤ 5	10.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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 prop-2-enyl N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamate?

The IUPAC name of prop-2-enyl N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamate (CID 15867920) is prop-2-enyl N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamate.

What is the SMILES notation for prop-2-enyl N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamate?

The canonical SMILES for prop-2-enyl N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamate is C=CCOC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)[C@@H](OP(OCC=C)N(C(C)C)C(C)C)[C@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of prop-2-enyl N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamate?

The InChIKey is RMSXZKAXZDEGOV-FEVKEASNSA-N. The full InChI is InChI=1S/C50H67N6O9PSi/c1-14-29-60-48(57)54-45-42-46(52-32-51-45)55(33-53-42)47-44(65-67(12,13)49(7,8)9)43(64-66(62-30-15-2)56(34(3)4)35(5)6)41(63-47)31-61-50(36-19-17-16-18-20-36,37-21-25-39(58-10)26-22-37)38-23-27-40(59-11)28-24-38/h14-28,32-35,41,43-44,47H,1-2,29-31H2,3-13H3,(H,51,52,54,57)/t41-,43-,44-,47-,66?/m1/s1.

What are the key properties of prop-2-enyl N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamate?

prop-2-enyl N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamate has a molecular weight of 955.18 g/mol, XLogP of 10.81, 22 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamate is sourced from PubChem (CID 15867920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).