N-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[[2-methyl-5-[methyl-[2-[methyl(7-oxooctanoyl)amino]ethyl]amino]-5-oxopentan-2-yl]oxy-di(propan-2-yl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide

C50H80N9O9PSi — CID 132513981

About N-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[[2-methyl-5-[methyl-[2-[methyl(7-oxooctanoyl)amino]ethyl]amino]-5-oxopentan-2-yl]oxy-di(propan-2-yl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[[2-methyl-5-[methyl-[2-[methyl(7-oxooctanoyl)amino]ethyl]amino]-5-oxopentan-2-yl]oxy-di(propan-2-yl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 132513981) has the molecular formula C50H80N9O9PSi and a molecular weight of 1010.30 g/mol. Its IUPAC name is N-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[[2-methyl-5-[methyl-[2-[methyl(7-oxooctanoyl)amino]ethyl]amino]-5-oxopentan-2-yl]oxy-di(propan-2-yl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[[2-methyl-5-[methyl-[2-[methyl(7-oxooctanoyl)amino]ethyl]amino]-5-oxopentan-2-yl]oxy-di(propan-2-yl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide
• PubChem CID: 132513981
• Molecular Formula: C50H80N9O9PSi
• Molecular Weight: 1010.30 g/mol
• Exact Mass: 1009.56
• IUPAC Name: N-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[[2-methyl-5-[methyl-[2-[methyl(7-oxooctanoyl)amino]ethyl]amino]-5-oxopentan-2-yl]oxy-di(propan-2-yl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide
• SMILES: CC(=O)CCCCCC(=O)N(C)CCN(C)C(=O)CCC(C)(C)O[Si](OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C50H80N9O9PSi/c1-35(2)59(36(3)4)69(64-30-20-27-51)67-41-31-45(58-34-54-46-47(52-33-53-48(46)58)55-49(63)40-22-17-15-18-23-40)66-42(41)32-65-70(37(5)6,38(7)8)68-50(10,11)26-25-44(62)57(13)29-28-56(12)43(61)24-19-14-16-21-39(9)60/h15,17-18,22-23,33-38,41-42,45H,14,16,19-21,24-26,28-32H2,1-13H3,(H,52,53,55,63)/t41-,42+,45+,69?/m0/s1
• InChIKey: FLUNBPZFNJQEQO-AURFPWBESA-N
• XLogP: 9.34
• TPSA: 203.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1010.30
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[[2-methyl-5-[methyl-[2-[methyl(7-oxooctanoyl)amino]ethyl]amino]-5-oxopentan-2-yl]oxy-di(propan-2-yl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[[2-methyl-5-[methyl-[2-[methyl(7-oxooctanoyl)amino]ethyl]amino]-5-oxopentan-2-yl]oxy-di(propan-2-yl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide (CID 132513981) is N-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[[2-methyl-5-[methyl-[2-[methyl(7-oxooctanoyl)amino]ethyl]amino]-5-oxopentan-2-yl]oxy-di(propan-2-yl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[[2-methyl-5-[methyl-[2-[methyl(7-oxooctanoyl)amino]ethyl]amino]-5-oxopentan-2-yl]oxy-di(propan-2-yl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[[2-methyl-5-[methyl-[2-[methyl(7-oxooctanoyl)amino]ethyl]amino]-5-oxopentan-2-yl]oxy-di(propan-2-yl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide is CC(=O)CCCCCC(=O)N(C)CCN(C)C(=O)CCC(C)(C)O[Si](OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C)(C(C)C)C(C)C.

What is the InChIKey of N-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[[2-methyl-5-[methyl-[2-[methyl(7-oxooctanoyl)amino]ethyl]amino]-5-oxopentan-2-yl]oxy-di(propan-2-yl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide?

The InChIKey is FLUNBPZFNJQEQO-AURFPWBESA-N. The full InChI is InChI=1S/C50H80N9O9PSi/c1-35(2)59(36(3)4)69(64-30-20-27-51)67-41-31-45(58-34-54-46-47(52-33-53-48(46)58)55-49(63)40-22-17-15-18-23-40)66-42(41)32-65-70(37(5)6,38(7)8)68-50(10,11)26-25-44(62)57(13)29-28-56(12)43(61)24-19-14-16-21-39(9)60/h15,17-18,22-23,33-38,41-42,45H,14,16,19-21,24-26,28-32H2,1-13H3,(H,52,53,55,63)/t41-,42+,45+,69?/m0/s1.

What are the key properties of N-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[[2-methyl-5-[methyl-[2-[methyl(7-oxooctanoyl)amino]ethyl]amino]-5-oxopentan-2-yl]oxy-di(propan-2-yl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide?

N-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[[2-methyl-5-[methyl-[2-[methyl(7-oxooctanoyl)amino]ethyl]amino]-5-oxopentan-2-yl]oxy-di(propan-2-yl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 1010.30 g/mol, XLogP of 9.34, 30 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[[2-methyl-5-[methyl-[2-[methyl(7-oxooctanoyl)amino]ethyl]amino]-5-oxopentan-2-yl]oxy-di(propan-2-yl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 132513981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).