[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethylphosphonic acid

C17H20N5O4PS — CID 10159171

IUPAC[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethylphosphonic acid
SMILESCc1ccc(Sc2nc(N)nc3c2ncn3CC2(OCP(=O)(O)O)CC2)cc1
InChIInChI=1S/C17H20N5O4PS/c1-11-2-4-12(5-3-11)28-15-13-14(20-16(18)21-15)22(9-19-13)8-17(6-7-17)26-10-27(23,24)25/h2-5,9H,6-8,10H2,1H3,(H2,18,20,21)(H2,23,24,25)
InChIKeyNSFZNUKHYMFHTB-UHFFFAOYSA-N
MW421.42 g/mol
LogP2.55
Rot. Bonds7

About [1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethylphosphonic acid

[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethylphosphonic acid (PubChem CID 10159171) has the molecular formula C17H20N5O4PS and a molecular weight of 421.42 g/mol. Its IUPAC name is [1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethylphosphonic acid
PubChem CID10159171
Molecular FormulaC17H20N5O4PS
Molecular Weight421.42 g/mol
Exact Mass421.10
IUPAC Name[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethylphosphonic acid
SMILESCc1ccc(Sc2nc(N)nc3c2ncn3CC2(OCP(=O)(O)O)CC2)cc1
InChIInChI=1S/C17H20N5O4PS/c1-11-2-4-12(5-3-11)28-15-13-14(20-16(18)21-15)22(9-19-13)8-17(6-7-17)26-10-27(23,24)25/h2-5,9H,6-8,10H2,1H3,(H2,18,20,21)(H2,23,24,25)
InChIKeyNSFZNUKHYMFHTB-UHFFFAOYSA-N
XLogP2.55
TPSA136.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethylphosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethylphosphonic acid?
The IUPAC name of [1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethylphosphonic acid (CID 10159171) is [1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethylphosphonic acid.
What is the SMILES notation for [1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethylphosphonic acid?
The canonical SMILES for [1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethylphosphonic acid is Cc1ccc(Sc2nc(N)nc3c2ncn3CC2(OCP(=O)(O)O)CC2)cc1.
What is the InChIKey of [1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethylphosphonic acid?
The InChIKey is NSFZNUKHYMFHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N5O4PS/c1-11-2-4-12(5-3-11)28-15-13-14(20-16(18)21-15)22(9-19-13)8-17(6-7-17)26-10-27(23,24)25/h2-5,9H,6-8,10H2,1H3,(H2,18,20,21)(H2,23,24,25).
What are the key properties of [1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethylphosphonic acid?
[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethylphosphonic acid has a molecular weight of 421.42 g/mol, XLogP of 2.55, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethylphosphonic acid is sourced from PubChem (CID 10159171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).