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

C25H32ClN6O9P — CID 143327251

About methyl 1-[[[(3R,4R,5R)-5-(2-amino-6-ethoxypurin-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-ethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate (PubChem CID 143327251) has the molecular formula C25H32ClN6O9P and a molecular weight of 626.99 g/mol. Its IUPAC name is methyl 1-[[[(3R,4R,5R)-5-(2-amino-6-ethoxypurin-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-ethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate
• PubChem CID: 143327251
• Molecular Formula: C25H32ClN6O9P
• Molecular Weight: 626.99 g/mol
• Exact Mass: 626.17
• IUPAC Name: methyl 1-[[[(3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate
• SMILES: CCOc1nc(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/C25H32ClN6O9P/c1-4-38-20-17-19(29-23(27)30-20)32(13-28-17)21-24(2,35)18(33)16(40-21)12-39-42(36,41-15-8-6-14(26)7-9-15)31-25(10-5-11-25)22(34)37-3/h6-9,13,16,18,21,33,35H,4-5,10-12H2,1-3H3,(H,31,36)(H2,27,29,30)/t16?,18-,21-,24-,42?/m1/s1
• InChIKey: BDDUIAYLHYCGEZ-BTRDFNSFSA-N
• XLogP: 2.36
• TPSA: 202.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.99
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[[(3R,4R,5R)-5-(2-amino-6-ethoxypurin-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-ethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate (CID 143327251) is methyl 1-[[[(3R,4R,5R)-5-(2-amino-6-ethoxypurin-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-ethoxypurin-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-ethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate is CCOc1nc(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-ethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate?

The InChIKey is BDDUIAYLHYCGEZ-BTRDFNSFSA-N. The full InChI is InChI=1S/C25H32ClN6O9P/c1-4-38-20-17-19(29-23(27)30-20)32(13-28-17)21-24(2,35)18(33)16(40-21)12-39-42(36,41-15-8-6-14(26)7-9-15)31-25(10-5-11-25)22(34)37-3/h6-9,13,16,18,21,33,35H,4-5,10-12H2,1-3H3,(H,31,36)(H2,27,29,30)/t16?,18-,21-,24-,42?/m1/s1.

What are the key properties of methyl 1-[[[(3R,4R,5R)-5-(2-amino-6-ethoxypurin-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-ethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate has a molecular weight of 626.99 g/mol, XLogP of 2.36, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[[[(3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate is sourced from PubChem (CID 143327251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).