(2,6-difluorophenyl)methyl 1-[[[(3R,4R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]cyclobutane-1-carboxylate

C32H39F2N8O10PS — CID 143327747

About (2,6-difluorophenyl)methyl 1-[[[(3R,4R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]cyclobutane-1-carboxylate

(2,6-difluorophenyl)methyl 1-[[[(3R,4R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]cyclobutane-1-carboxylate (PubChem CID 143327747) has the molecular formula C32H39F2N8O10PS and a molecular weight of 796.75 g/mol. Its IUPAC name is (2,6-difluorophenyl)methyl 1-[[[(3R,4R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]cyclobutane-1-carboxylate.

Molecular Properties

• Compound Name: (2,6-difluorophenyl)methyl 1-[[[(3R,4R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]cyclobutane-1-carboxylate
• PubChem CID: 143327747
• Molecular Formula: C32H39F2N8O10PS
• Molecular Weight: 796.75 g/mol
• Exact Mass: 796.22
• IUPAC Name: (2,6-difluorophenyl)methyl 1-[[[(3R,4R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]cyclobutane-1-carboxylate
• SMILES: Cc1ccc(OP(=O)(NC2(C(=O)OCc3c(F)cccc3F)CCC2)OCC2OC(n3cnc4c(N(C)NS(C)(=O)=O)nc(N)nc43)[C@](C)(O)[C@@H]2O)cc1
• InChI: InChI=1S/C32H39F2N8O10PS/c1-18-9-11-19(12-10-18)52-53(46,39-32(13-6-14-32)29(44)49-15-20-21(33)7-5-8-22(20)34)50-16-23-25(43)31(2,45)28(51-23)42-17-36-24-26(37-30(35)38-27(24)42)41(3)40-54(4,47)48/h5,7-12,17,23,25,28,40,43,45H,6,13-16H2,1-4H3,(H,39,46)(H2,35,37,38)/t23?,25-,28?,31-,53?/m1/s1
• InChIKey: UHUOZYXBPNSFFR-DFXCPMBQSA-N
• XLogP: 2.36
• TPSA: 242.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.75
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl)methyl 1-[[[(3R,4R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]cyclobutane-1-carboxylate?

The IUPAC name of (2,6-difluorophenyl)methyl 1-[[[(3R,4R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]cyclobutane-1-carboxylate (CID 143327747) is (2,6-difluorophenyl)methyl 1-[[[(3R,4R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]cyclobutane-1-carboxylate.

What is the SMILES notation for (2,6-difluorophenyl)methyl 1-[[[(3R,4R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]cyclobutane-1-carboxylate?

The canonical SMILES for (2,6-difluorophenyl)methyl 1-[[[(3R,4R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]cyclobutane-1-carboxylate is Cc1ccc(OP(=O)(NC2(C(=O)OCc3c(F)cccc3F)CCC2)OCC2OC(n3cnc4c(N(C)NS(C)(=O)=O)nc(N)nc43)[C@](C)(O)[C@@H]2O)cc1.

What is the InChIKey of (2,6-difluorophenyl)methyl 1-[[[(3R,4R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]cyclobutane-1-carboxylate?

The InChIKey is UHUOZYXBPNSFFR-DFXCPMBQSA-N. The full InChI is InChI=1S/C32H39F2N8O10PS/c1-18-9-11-19(12-10-18)52-53(46,39-32(13-6-14-32)29(44)49-15-20-21(33)7-5-8-22(20)34)50-16-23-25(43)31(2,45)28(51-23)42-17-36-24-26(37-30(35)38-27(24)42)41(3)40-54(4,47)48/h5,7-12,17,23,25,28,40,43,45H,6,13-16H2,1-4H3,(H,39,46)(H2,35,37,38)/t23?,25-,28?,31-,53?/m1/s1.

What are the key properties of (2,6-difluorophenyl)methyl 1-[[[(3R,4R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]cyclobutane-1-carboxylate?

(2,6-difluorophenyl)methyl 1-[[[(3R,4R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]cyclobutane-1-carboxylate has a molecular weight of 796.75 g/mol, XLogP of 2.36, 14 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-difluorophenyl)methyl 1-[[[(3R,4R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]cyclobutane-1-carboxylate is sourced from PubChem (CID 143327747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).