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

C30H34Cl2N7O8P — CID 143327023

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

(2-chlorophenyl)methyl 1-[[[(3R,4R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate (PubChem CID 143327023) has the molecular formula C30H34Cl2N7O8P and a molecular weight of 722.52 g/mol. Its IUPAC name is (2-chlorophenyl)methyl 1-[[[(3R,4R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate.

Molecular Properties

• Compound Name: (2-chlorophenyl)methyl 1-[[[(3R,4R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate
• PubChem CID: 143327023
• Molecular Formula: C30H34Cl2N7O8P
• Molecular Weight: 722.52 g/mol
• Exact Mass: 721.16
• IUPAC Name: (2-chlorophenyl)methyl 1-[[[(3R,4R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate
• SMILES: CN(N)c1ncnc2c1ncn2C1OC(COP(=O)(NC2(C(=O)OCc3ccccc3Cl)CCC2)Oc2ccc(Cl)cc2)[C@@H](O)[C@@]1(C)O
• InChI: InChI=1S/C30H34Cl2N7O8P/c1-29(42)24(40)22(46-27(29)39-17-36-23-25(38(2)33)34-16-35-26(23)39)15-45-48(43,47-20-10-8-19(31)9-11-20)37-30(12-5-13-30)28(41)44-14-18-6-3-4-7-21(18)32/h3-4,6-11,16-17,22,24,27,40,42H,5,12-15,33H2,1-2H3,(H,37,43)/t22?,24-,27?,29-,48?/m1/s1
• InChIKey: QLSCCPJLSCNMPH-SYJKMIGFSA-N
• XLogP: 3.91
• TPSA: 196.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.52
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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-chlorophenyl)methyl 1-[[[(3R,4R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate?

The IUPAC name of (2-chlorophenyl)methyl 1-[[[(3R,4R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate (CID 143327023) is (2-chlorophenyl)methyl 1-[[[(3R,4R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate.

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

The canonical SMILES for (2-chlorophenyl)methyl 1-[[[(3R,4R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate is CN(N)c1ncnc2c1ncn2C1OC(COP(=O)(NC2(C(=O)OCc3ccccc3Cl)CCC2)Oc2ccc(Cl)cc2)[C@@H](O)[C@@]1(C)O.

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

The InChIKey is QLSCCPJLSCNMPH-SYJKMIGFSA-N. The full InChI is InChI=1S/C30H34Cl2N7O8P/c1-29(42)24(40)22(46-27(29)39-17-36-23-25(38(2)33)34-16-35-26(23)39)15-45-48(43,47-20-10-8-19(31)9-11-20)37-30(12-5-13-30)28(41)44-14-18-6-3-4-7-21(18)32/h3-4,6-11,16-17,22,24,27,40,42H,5,12-15,33H2,1-2H3,(H,37,43)/t22?,24-,27?,29-,48?/m1/s1.

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

(2-chlorophenyl)methyl 1-[[[(3R,4R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate has a molecular weight of 722.52 g/mol, XLogP of 3.91, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chlorophenyl)methyl 1-[[[(3R,4R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate is sourced from PubChem (CID 143327023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).