1-[[[5-[6-[amino(methyl)amino]purin-9-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclobutane-1-carbaldehyde

C23H29ClN7O4P — CID 143327331

About 1-[[[5-[6-[amino(methyl)amino]purin-9-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclobutane-1-carbaldehyde

1-[[[5-[6-[amino(methyl)amino]purin-9-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclobutane-1-carbaldehyde (PubChem CID 143327331) has the molecular formula C23H29ClN7O4P and a molecular weight of 533.96 g/mol. Its IUPAC name is 1-[[[5-[6-[amino(methyl)amino]purin-9-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclobutane-1-carbaldehyde.

Molecular Properties

• Compound Name: 1-[[[5-[6-[amino(methyl)amino]purin-9-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclobutane-1-carbaldehyde
• PubChem CID: 143327331
• Molecular Formula: C23H29ClN7O4P
• Molecular Weight: 533.96 g/mol
• Exact Mass: 533.17
• IUPAC Name: 1-[[[5-[6-[amino(methyl)amino]purin-9-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclobutane-1-carbaldehyde
• SMILES: CC1CC(COP(NC2(C=O)CCC2)Oc2ccc(Cl)cc2)OC1n1cnc2c(N(C)N)ncnc21
• InChI: InChI=1S/C23H29ClN7O4P/c1-15-10-18(34-22(15)31-14-28-19-20(30(2)25)26-13-27-21(19)31)11-33-36(29-23(12-32)8-3-9-23)35-17-6-4-16(24)5-7-17/h4-7,12-15,18,22,29H,3,8-11,25H2,1-2H3
• InChIKey: KGNANYRDXIVWFR-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 129.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.96
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 1-[[[5-[6-[amino(methyl)amino]purin-9-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclobutane-1-carbaldehyde?

The IUPAC name of 1-[[[5-[6-[amino(methyl)amino]purin-9-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclobutane-1-carbaldehyde (CID 143327331) is 1-[[[5-[6-[amino(methyl)amino]purin-9-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclobutane-1-carbaldehyde.

What is the SMILES notation for 1-[[[5-[6-[amino(methyl)amino]purin-9-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclobutane-1-carbaldehyde?

The canonical SMILES for 1-[[[5-[6-[amino(methyl)amino]purin-9-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclobutane-1-carbaldehyde is CC1CC(COP(NC2(C=O)CCC2)Oc2ccc(Cl)cc2)OC1n1cnc2c(N(C)N)ncnc21.

What is the InChIKey of 1-[[[5-[6-[amino(methyl)amino]purin-9-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclobutane-1-carbaldehyde?

The InChIKey is KGNANYRDXIVWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN7O4P/c1-15-10-18(34-22(15)31-14-28-19-20(30(2)25)26-13-27-21(19)31)11-33-36(29-23(12-32)8-3-9-23)35-17-6-4-16(24)5-7-17/h4-7,12-15,18,22,29H,3,8-11,25H2,1-2H3.

What are the key properties of 1-[[[5-[6-[amino(methyl)amino]purin-9-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclobutane-1-carbaldehyde?

1-[[[5-[6-[amino(methyl)amino]purin-9-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclobutane-1-carbaldehyde has a molecular weight of 533.96 g/mol, XLogP of 3.75, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[[5-[6-[amino(methyl)amino]purin-9-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclobutane-1-carbaldehyde is sourced from PubChem (CID 143327331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).