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

C18H22N5O4PS — CID 10160112

IUPAC[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]-2-methylcyclopropyl]oxymethylphosphonic acid
SMILESCc1ccc(Sc2nc(N)nc3c2ncn3CC2(OCP(=O)(O)O)CC2C)cc1
InChIInChI=1S/C18H22N5O4PS/c1-11-3-5-13(6-4-11)29-16-14-15(21-17(19)22-16)23(9-20-14)8-18(7-12(18)2)27-10-28(24,25)26/h3-6,9,12H,7-8,10H2,1-2H3,(H2,19,21,22)(H2,24,25,26)
InChIKeyRKLCOZCIHJTQAK-UHFFFAOYSA-N
MW435.45 g/mol
LogP2.80
Rot. Bonds7

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

[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]-2-methylcyclopropyl]oxymethylphosphonic acid (PubChem CID 10160112) has the molecular formula C18H22N5O4PS and a molecular weight of 435.45 g/mol. Its IUPAC name is [1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]-2-methylcyclopropyl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]-2-methylcyclopropyl]oxymethylphosphonic acid
PubChem CID10160112
Molecular FormulaC18H22N5O4PS
Molecular Weight435.45 g/mol
Exact Mass435.11
IUPAC Name[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]-2-methylcyclopropyl]oxymethylphosphonic acid
SMILESCc1ccc(Sc2nc(N)nc3c2ncn3CC2(OCP(=O)(O)O)CC2C)cc1
InChIInChI=1S/C18H22N5O4PS/c1-11-3-5-13(6-4-11)29-16-14-15(21-17(19)22-16)23(9-20-14)8-18(7-12(18)2)27-10-28(24,25)26/h3-6,9,12H,7-8,10H2,1-2H3,(H2,19,21,22)(H2,24,25,26)
InChIKeyRKLCOZCIHJTQAK-UHFFFAOYSA-N
XLogP2.80
TPSA136.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]-2-methylcyclopropyl]oxymethylphosphonic acid?
The IUPAC name of [1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]-2-methylcyclopropyl]oxymethylphosphonic acid (CID 10160112) is [1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]-2-methylcyclopropyl]oxymethylphosphonic acid.
What is the SMILES notation for [1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]-2-methylcyclopropyl]oxymethylphosphonic acid?
The canonical SMILES for [1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]-2-methylcyclopropyl]oxymethylphosphonic acid is Cc1ccc(Sc2nc(N)nc3c2ncn3CC2(OCP(=O)(O)O)CC2C)cc1.
What is the InChIKey of [1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]-2-methylcyclopropyl]oxymethylphosphonic acid?
The InChIKey is RKLCOZCIHJTQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N5O4PS/c1-11-3-5-13(6-4-11)29-16-14-15(21-17(19)22-16)23(9-20-14)8-18(7-12(18)2)27-10-28(24,25)26/h3-6,9,12H,7-8,10H2,1-2H3,(H2,19,21,22)(H2,24,25,26).
What are the key properties of [1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]-2-methylcyclopropyl]oxymethylphosphonic acid?
[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]-2-methylcyclopropyl]oxymethylphosphonic acid has a molecular weight of 435.45 g/mol, XLogP of 2.80, 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]-2-methylcyclopropyl]oxymethylphosphonic acid is sourced from PubChem (CID 10160112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).