[5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy-[(1-methoxy-1-oxopropan-2-yl)amino]-oxophosphanium

C18H27N7O5P+ — CID 163634571

About [5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy-[(1-methoxy-1-oxopropan-2-yl)amino]-oxophosphanium

[5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy-[(1-methoxy-1-oxopropan-2-yl)amino]-oxophosphanium (PubChem CID 163634571) has the molecular formula C18H27N7O5P+ and a molecular weight of 452.43 g/mol. Its IUPAC name is [5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy-[(1-methoxy-1-oxopropan-2-yl)amino]-oxophosphanium.

Molecular Properties

• Compound Name: [5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy-[(1-methoxy-1-oxopropan-2-yl)amino]-oxophosphanium
• PubChem CID: 163634571
• Molecular Formula: C18H27N7O5P+
• Molecular Weight: 452.43 g/mol
• Exact Mass: 452.18
• IUPAC Name: [5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy-[(1-methoxy-1-oxopropan-2-yl)amino]-oxophosphanium
• SMILES: COC(=O)C(C)N[P+](=O)OCC1CC(C)C(n2cnc3c(NC4CC4)nc(N)nc32)O1
• InChI: InChI=1S/C18H27N7O5P/c1-9-6-12(7-29-31(27)24-10(2)17(26)28-3)30-16(9)25-8-20-13-14(21-11-4-5-11)22-18(19)23-15(13)25/h8-12,16H,4-7H2,1-3H3,(H,24,27)(H3,19,21,22,23)/q+1
• InChIKey: IMXARMQFHKSGSM-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 155.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.43
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy-[(1-methoxy-1-oxopropan-2-yl)amino]-oxophosphanium?

The IUPAC name of [5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy-[(1-methoxy-1-oxopropan-2-yl)amino]-oxophosphanium (CID 163634571) is [5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy-[(1-methoxy-1-oxopropan-2-yl)amino]-oxophosphanium.

What is the SMILES notation for [5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy-[(1-methoxy-1-oxopropan-2-yl)amino]-oxophosphanium?

The canonical SMILES for [5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy-[(1-methoxy-1-oxopropan-2-yl)amino]-oxophosphanium is COC(=O)C(C)N[P+](=O)OCC1CC(C)C(n2cnc3c(NC4CC4)nc(N)nc32)O1.

What is the InChIKey of [5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy-[(1-methoxy-1-oxopropan-2-yl)amino]-oxophosphanium?

The InChIKey is IMXARMQFHKSGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O5P/c1-9-6-12(7-29-31(27)24-10(2)17(26)28-3)30-16(9)25-8-20-13-14(21-11-4-5-11)22-18(19)23-15(13)25/h8-12,16H,4-7H2,1-3H3,(H,24,27)(H3,19,21,22,23)/q+1.

What are the key properties of [5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy-[(1-methoxy-1-oxopropan-2-yl)amino]-oxophosphanium?

[5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy-[(1-methoxy-1-oxopropan-2-yl)amino]-oxophosphanium has a molecular weight of 452.43 g/mol, XLogP of 1.73, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy-[(1-methoxy-1-oxopropan-2-yl)amino]-oxophosphanium is sourced from PubChem (CID 163634571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).