[[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethyl-methoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate

C24H32N5O6PS — CID 173083126

IUPAC[[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethyl-methoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCOP(=O)(COC1(Cn2cnc3c(Sc4ccc(C)cc4)nc(N)nc32)CC1)OCOC(=O)C(C)(C)C
InChIInChI=1S/C24H32N5O6PS/c1-16-6-8-17(9-7-16)37-20-18-19(27-22(25)28-20)29(13-26-18)12-24(10-11-24)34-15-36(31,32-5)35-14-33-21(30)23(2,3)4/h6-9,13H,10-12,14-15H2,1-5H3,(H2,25,27,28)
InChIKeyZGRLJJLOWOGSTI-UHFFFAOYSA-N
MW549.59 g/mol
LogP4.78
Rot. Bonds11

About [[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethyl-methoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate

[[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethyl-methoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 173083126) has the molecular formula C24H32N5O6PS and a molecular weight of 549.59 g/mol. Its IUPAC name is [[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethyl-methoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethyl-methoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate
PubChem CID173083126
Molecular FormulaC24H32N5O6PS
Molecular Weight549.59 g/mol
Exact Mass549.18
IUPAC Name[[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethyl-methoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCOP(=O)(COC1(Cn2cnc3c(Sc4ccc(C)cc4)nc(N)nc32)CC1)OCOC(=O)C(C)(C)C
InChIInChI=1S/C24H32N5O6PS/c1-16-6-8-17(9-7-16)37-20-18-19(27-22(25)28-20)29(13-26-18)12-24(10-11-24)34-15-36(31,32-5)35-14-33-21(30)23(2,3)4/h6-9,13H,10-12,14-15H2,1-5H3,(H2,25,27,28)
InChIKeyZGRLJJLOWOGSTI-UHFFFAOYSA-N
XLogP4.78
TPSA140.68 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.59
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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]cyclopropyl]oxymethyl-methoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethyl-methoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 173083126) is [[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethyl-methoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethyl-methoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethyl-methoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate is COP(=O)(COC1(Cn2cnc3c(Sc4ccc(C)cc4)nc(N)nc32)CC1)OCOC(=O)C(C)(C)C.
What is the InChIKey of [[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethyl-methoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is ZGRLJJLOWOGSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N5O6PS/c1-16-6-8-17(9-7-16)37-20-18-19(27-22(25)28-20)29(13-26-18)12-24(10-11-24)34-15-36(31,32-5)35-14-33-21(30)23(2,3)4/h6-9,13H,10-12,14-15H2,1-5H3,(H2,25,27,28).
What are the key properties of [[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethyl-methoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate?
[[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethyl-methoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 549.59 g/mol, XLogP of 4.78, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethyl-methoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 173083126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).