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

C25H34ClN8O8P — CID 143327246

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

methyl 1-[[[(3R,4R,5R)-5-[2-amino-6-[amino(ethyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate (PubChem CID 143327246) has the molecular formula C25H34ClN8O8P and a molecular weight of 641.02 g/mol. Its IUPAC name is methyl 1-[[[(3R,4R,5R)-5-[2-amino-6-[amino(ethyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[[[(3R,4R,5R)-5-[2-amino-6-[amino(ethyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate
• PubChem CID: 143327246
• Molecular Formula: C25H34ClN8O8P
• Molecular Weight: 641.02 g/mol
• Exact Mass: 640.19
• IUPAC Name: methyl 1-[[[(3R,4R,5R)-5-[2-amino-6-[amino(ethyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate
• SMILES: CCN(N)c1nc(N)nc2c1ncn2[C@@H]1OC(COP(=O)(NC2(C(=O)OC)CCC2)Oc2ccc(Cl)cc2)[C@@H](O)[C@@]1(C)O
• InChI: InChI=1S/C25H34ClN8O8P/c1-4-34(28)20-17-19(30-23(27)31-20)33(13-29-17)21-24(2,37)18(35)16(41-21)12-40-43(38,42-15-8-6-14(26)7-9-15)32-25(10-5-11-25)22(36)39-3/h6-9,13,16,18,21,35,37H,4-5,10-12,28H2,1-3H3,(H,32,38)(H2,27,30,31)/t16?,18-,21-,24-,43?/m1/s1
• InChIKey: AWIQYIWIAHVABA-IRIVLCPMSA-N
• XLogP: 1.66
• TPSA: 222.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.02
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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

The IUPAC name of methyl 1-[[[(3R,4R,5R)-5-[2-amino-6-[amino(ethyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate (CID 143327246) is methyl 1-[[[(3R,4R,5R)-5-[2-amino-6-[amino(ethyl)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 methyl 1-[[[(3R,4R,5R)-5-[2-amino-6-[amino(ethyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate?

The canonical SMILES for methyl 1-[[[(3R,4R,5R)-5-[2-amino-6-[amino(ethyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate is CCN(N)c1nc(N)nc2c1ncn2[C@@H]1OC(COP(=O)(NC2(C(=O)OC)CCC2)Oc2ccc(Cl)cc2)[C@@H](O)[C@@]1(C)O.

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

The InChIKey is AWIQYIWIAHVABA-IRIVLCPMSA-N. The full InChI is InChI=1S/C25H34ClN8O8P/c1-4-34(28)20-17-19(30-23(27)31-20)33(13-29-17)21-24(2,37)18(35)16(41-21)12-40-43(38,42-15-8-6-14(26)7-9-15)32-25(10-5-11-25)22(36)39-3/h6-9,13,16,18,21,35,37H,4-5,10-12,28H2,1-3H3,(H,32,38)(H2,27,30,31)/t16?,18-,21-,24-,43?/m1/s1.

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

methyl 1-[[[(3R,4R,5R)-5-[2-amino-6-[amino(ethyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate has a molecular weight of 641.02 g/mol, XLogP of 1.66, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[[[(3R,4R,5R)-5-[2-amino-6-[amino(ethyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate is sourced from PubChem (CID 143327246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).