propan-2-yl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]phosphoryl]amino]-4-methylpentanoate

C30H43FN7O10P — CID 78094490

About propan-2-yl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]phosphoryl]amino]-4-methylpentanoate

propan-2-yl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]phosphoryl]amino]-4-methylpentanoate (PubChem CID 78094490) has the molecular formula C30H43FN7O10P and a molecular weight of 711.68 g/mol. Its IUPAC name is propan-2-yl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]phosphoryl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]phosphoryl]amino]-4-methylpentanoate
• PubChem CID: 78094490
• Molecular Formula: C30H43FN7O10P
• Molecular Weight: 711.68 g/mol
• Exact Mass: 711.28
• IUPAC Name: propan-2-yl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]phosphoryl]amino]-4-methylpentanoate
• SMILES: COc1nc(N)nc2c1ncn2C1OC(COP(=O)(NC(CC(C)C)C(=O)OC(C)C)OCC(=O)NCc2ccc(F)cc2)C(O)C1(C)O
• InChI: InChI=1S/C30H43FN7O10P/c1-16(2)11-20(27(41)47-17(3)4)37-49(43,46-14-22(39)33-12-18-7-9-19(31)10-8-18)45-13-21-24(40)30(5,42)28(48-21)38-15-34-23-25(38)35-29(32)36-26(23)44-6/h7-10,15-17,20-21,24,28,40,42H,11-14H2,1-6H3,(H,33,39)(H,37,43)(H2,32,35,36)
• InChIKey: APVGUUAESJMRRR-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 231.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.68
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]phosphoryl]amino]-4-methylpentanoate?

The IUPAC name of propan-2-yl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]phosphoryl]amino]-4-methylpentanoate (CID 78094490) is propan-2-yl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]phosphoryl]amino]-4-methylpentanoate.

What is the SMILES notation for propan-2-yl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]phosphoryl]amino]-4-methylpentanoate?

The canonical SMILES for propan-2-yl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]phosphoryl]amino]-4-methylpentanoate is COc1nc(N)nc2c1ncn2C1OC(COP(=O)(NC(CC(C)C)C(=O)OC(C)C)OCC(=O)NCc2ccc(F)cc2)C(O)C1(C)O.

What is the InChIKey of propan-2-yl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]phosphoryl]amino]-4-methylpentanoate?

The InChIKey is APVGUUAESJMRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43FN7O10P/c1-16(2)11-20(27(41)47-17(3)4)37-49(43,46-14-22(39)33-12-18-7-9-19(31)10-8-18)45-13-21-24(40)30(5,42)28(48-21)38-15-34-23-25(38)35-29(32)36-26(23)44-6/h7-10,15-17,20-21,24,28,40,42H,11-14H2,1-6H3,(H,33,39)(H,37,43)(H2,32,35,36).

What are the key properties of propan-2-yl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]phosphoryl]amino]-4-methylpentanoate?

propan-2-yl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]phosphoryl]amino]-4-methylpentanoate has a molecular weight of 711.68 g/mol, XLogP of 1.98, 16 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]phosphoryl]amino]-4-methylpentanoate is sourced from PubChem (CID 78094490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).