cyclobutyl 2-[[[(3R,4R)-5-[2-amino-6-[cyclopropyl(methanesulfonamido)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate

C29H40ClN8O10PS — CID 143327047

About cyclobutyl 2-[[[(3R,4R)-5-[2-amino-6-[cyclopropyl(methanesulfonamido)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate

cyclobutyl 2-[[[(3R,4R)-5-[2-amino-6-[cyclopropyl(methanesulfonamido)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate (PubChem CID 143327047) has the molecular formula C29H40ClN8O10PS and a molecular weight of 759.18 g/mol. Its IUPAC name is cyclobutyl 2-[[[(3R,4R)-5-[2-amino-6-[cyclopropyl(methanesulfonamido)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: cyclobutyl 2-[[[(3R,4R)-5-[2-amino-6-[cyclopropyl(methanesulfonamido)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate
• PubChem CID: 143327047
• Molecular Formula: C29H40ClN8O10PS
• Molecular Weight: 759.18 g/mol
• Exact Mass: 758.20
• IUPAC Name: cyclobutyl 2-[[[(3R,4R)-5-[2-amino-6-[cyclopropyl(methanesulfonamido)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate
• SMILES: CC(C)(NP(=O)(OCC1OC(n2cnc3c(N(NS(C)(=O)=O)C4CC4)nc(N)nc32)[C@](C)(O)[C@@H]1O)Oc1ccc(Cl)cc1)C(=O)OC1CCC1
• InChI: InChI=1S/C29H40ClN8O10PS/c1-28(2,26(40)46-18-6-5-7-18)35-49(42,48-19-12-8-16(30)9-13-19)45-14-20-22(39)29(3,41)25(47-20)37-15-32-21-23(37)33-27(31)34-24(21)38(17-10-11-17)36-50(4,43)44/h8-9,12-13,15,17-18,20,22,25,36,39,41H,5-7,10-11,14H2,1-4H3,(H,35,42)(H2,31,33,34)/t20?,22-,25?,29-,49?/m1/s1
• InChIKey: SVFDKDKFJNYZHU-NLZLZLRVSA-N
• XLogP: 2.17
• TPSA: 242.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.18
LogP ≤ 5	2.17
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 cyclobutyl 2-[[[(3R,4R)-5-[2-amino-6-[cyclopropyl(methanesulfonamido)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate?

The IUPAC name of cyclobutyl 2-[[[(3R,4R)-5-[2-amino-6-[cyclopropyl(methanesulfonamido)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate (CID 143327047) is cyclobutyl 2-[[[(3R,4R)-5-[2-amino-6-[cyclopropyl(methanesulfonamido)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate.

What is the SMILES notation for cyclobutyl 2-[[[(3R,4R)-5-[2-amino-6-[cyclopropyl(methanesulfonamido)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate?

The canonical SMILES for cyclobutyl 2-[[[(3R,4R)-5-[2-amino-6-[cyclopropyl(methanesulfonamido)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate is CC(C)(NP(=O)(OCC1OC(n2cnc3c(N(NS(C)(=O)=O)C4CC4)nc(N)nc32)[C@](C)(O)[C@@H]1O)Oc1ccc(Cl)cc1)C(=O)OC1CCC1.

What is the InChIKey of cyclobutyl 2-[[[(3R,4R)-5-[2-amino-6-[cyclopropyl(methanesulfonamido)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate?

The InChIKey is SVFDKDKFJNYZHU-NLZLZLRVSA-N. The full InChI is InChI=1S/C29H40ClN8O10PS/c1-28(2,26(40)46-18-6-5-7-18)35-49(42,48-19-12-8-16(30)9-13-19)45-14-20-22(39)29(3,41)25(47-20)37-15-32-21-23(37)33-27(31)34-24(21)38(17-10-11-17)36-50(4,43)44/h8-9,12-13,15,17-18,20,22,25,36,39,41H,5-7,10-11,14H2,1-4H3,(H,35,42)(H2,31,33,34)/t20?,22-,25?,29-,49?/m1/s1.

What are the key properties of cyclobutyl 2-[[[(3R,4R)-5-[2-amino-6-[cyclopropyl(methanesulfonamido)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate?

cyclobutyl 2-[[[(3R,4R)-5-[2-amino-6-[cyclopropyl(methanesulfonamido)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate has a molecular weight of 759.18 g/mol, XLogP of 2.17, 14 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl 2-[[[(3R,4R)-5-[2-amino-6-[cyclopropyl(methanesulfonamido)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 143327047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).