(2,4-difluorophenyl)methyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-quinolin-6-yloxyphosphoryl]amino]-3-methylbutanoate

C33H36F2N7O9P — CID 75232968

About (2,4-difluorophenyl)methyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-quinolin-6-yloxyphosphoryl]amino]-3-methylbutanoate

(2,4-difluorophenyl)methyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-quinolin-6-yloxyphosphoryl]amino]-3-methylbutanoate (PubChem CID 75232968) has the molecular formula C33H36F2N7O9P and a molecular weight of 743.66 g/mol. Its IUPAC name is (2,4-difluorophenyl)methyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-quinolin-6-yloxyphosphoryl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: (2,4-difluorophenyl)methyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-quinolin-6-yloxyphosphoryl]amino]-3-methylbutanoate
• PubChem CID: 75232968
• Molecular Formula: C33H36F2N7O9P
• Molecular Weight: 743.66 g/mol
• Exact Mass: 743.23
• IUPAC Name: (2,4-difluorophenyl)methyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-quinolin-6-yloxyphosphoryl]amino]-3-methylbutanoate
• SMILES: COc1nc(N)nc2c1ncn2C1OC(COP(=O)(NC(C(=O)OCc2ccc(F)cc2F)C(C)C)Oc2ccc3ncccc3c2)C(O)C1(C)O
• InChI: InChI=1S/C33H36F2N7O9P/c1-17(2)25(30(44)48-14-19-7-8-20(34)13-22(19)35)41-52(46,51-21-9-10-23-18(12-21)6-5-11-37-23)49-15-24-27(43)33(3,45)31(50-24)42-16-38-26-28(42)39-32(36)40-29(26)47-4/h5-13,16-17,24-25,27,31,43,45H,14-15H2,1-4H3,(H,41,46)(H2,36,39,40)
• InChIKey: MCYGUPINWVUNKM-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 215.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.66
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	4
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 (2,4-difluorophenyl)methyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-quinolin-6-yloxyphosphoryl]amino]-3-methylbutanoate?

The IUPAC name of (2,4-difluorophenyl)methyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-quinolin-6-yloxyphosphoryl]amino]-3-methylbutanoate (CID 75232968) is (2,4-difluorophenyl)methyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-quinolin-6-yloxyphosphoryl]amino]-3-methylbutanoate.

What is the SMILES notation for (2,4-difluorophenyl)methyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-quinolin-6-yloxyphosphoryl]amino]-3-methylbutanoate?

The canonical SMILES for (2,4-difluorophenyl)methyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-quinolin-6-yloxyphosphoryl]amino]-3-methylbutanoate is COc1nc(N)nc2c1ncn2C1OC(COP(=O)(NC(C(=O)OCc2ccc(F)cc2F)C(C)C)Oc2ccc3ncccc3c2)C(O)C1(C)O.

What is the InChIKey of (2,4-difluorophenyl)methyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-quinolin-6-yloxyphosphoryl]amino]-3-methylbutanoate?

The InChIKey is MCYGUPINWVUNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F2N7O9P/c1-17(2)25(30(44)48-14-19-7-8-20(34)13-22(19)35)41-52(46,51-21-9-10-23-18(12-21)6-5-11-37-23)49-15-24-27(43)33(3,45)31(50-24)42-16-38-26-28(42)39-32(36)40-29(26)47-4/h5-13,16-17,24-25,27,31,43,45H,14-15H2,1-4H3,(H,41,46)(H2,36,39,40).

What are the key properties of (2,4-difluorophenyl)methyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-quinolin-6-yloxyphosphoryl]amino]-3-methylbutanoate?

(2,4-difluorophenyl)methyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-quinolin-6-yloxyphosphoryl]amino]-3-methylbutanoate has a molecular weight of 743.66 g/mol, XLogP of 3.81, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4-difluorophenyl)methyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-quinolin-6-yloxyphosphoryl]amino]-3-methylbutanoate is sourced from PubChem (CID 75232968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).