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

C29H40N5O8PS — CID 10146208

IUPAC[[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCc1ccc(Sc2nc(N)nc3c2ncn3CC2(OCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)CC2)cc1
InChIInChI=1S/C29H40N5O8PS/c1-19-8-10-20(11-9-19)44-23-21-22(32-26(30)33-23)34(15-31-21)14-29(12-13-29)40-18-43(37,41-16-38-24(35)27(2,3)4)42-17-39-25(36)28(5,6)7/h8-11,15H,12-14,16-18H2,1-7H3,(H2,30,32,33)
InChIKeyZBISBGQNBVMXTD-UHFFFAOYSA-N
MW649.71 g/mol
LogP5.69
Rot. Bonds13

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

[[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 10146208) has the molecular formula C29H40N5O8PS and a molecular weight of 649.71 g/mol. Its IUPAC name is [[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
PubChem CID10146208
Molecular FormulaC29H40N5O8PS
Molecular Weight649.71 g/mol
Exact Mass649.23
IUPAC Name[[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCc1ccc(Sc2nc(N)nc3c2ncn3CC2(OCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)CC2)cc1
InChIInChI=1S/C29H40N5O8PS/c1-19-8-10-20(11-9-19)44-23-21-22(32-26(30)33-23)34(15-31-21)14-29(12-13-29)40-18-43(37,41-16-38-24(35)27(2,3)4)42-17-39-25(36)28(5,6)7/h8-11,15H,12-14,16-18H2,1-7H3,(H2,30,32,33)
InChIKeyZBISBGQNBVMXTD-UHFFFAOYSA-N
XLogP5.69
TPSA166.98 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500649.71
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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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Related Compounds

9-[2-[Bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-(p-tolylsulfanyl)purin-2-amine
CID 492955
9-[2-[Bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-(m-tolylsulfanyl)purin-2-amine
CID 492956
9-[2-[Bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-(o-tolylsulfanyl)purin-2-amine
CID 492957
9-[2-[Bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-(4-ethylphenyl)sulfanyl-purin-2-amine
CID 492958
9-[2-[Bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-(4-isopropylphenyl)sulfanyl-purin-2-amine
CID 492959
9H-Purine-9-acetic acid, 6-[(4-methylphenyl)thio]-, ethyl ester
CID 477990
9H-Purine-9-acetic acid, 6-[(3-methylphenyl)thio]-, ethyl ester
CID 477994
9-[[1-[Bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]cyclopropyl]methyl]-6-phenylsulfanylpurin-2-amine
CID 10188176
9-[[1-[Bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]cyclopropyl]methyl]-6-(4-methylphenyl)sulfanylpurin-2-amine
CID 10303808
[3-[1-[[2-Amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxy-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid
CID 21070077
[3-[1-[(2-Amino-6-phenylsulfanylpurin-9-yl)methyl]cyclopropyl]oxy-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid
CID 21070093
Bis[[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]-2-(2,2,2-trifluoroethyl)cyclopropyl]oxy]methylphosphonic acid
CID 87517253

Frequently Asked Questions

What is the IUPAC name of [[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 10146208) is [[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is Cc1ccc(Sc2nc(N)nc3c2ncn3CC2(OCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)CC2)cc1.
What is the InChIKey of [[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is ZBISBGQNBVMXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N5O8PS/c1-19-8-10-20(11-9-19)44-23-21-22(32-26(30)33-23)34(15-31-21)14-29(12-13-29)40-18-43(37,41-16-38-24(35)27(2,3)4)42-17-39-25(36)28(5,6)7/h8-11,15H,12-14,16-18H2,1-7H3,(H2,30,32,33).
What are the key properties of [[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
[[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 649.71 g/mol, XLogP of 5.69, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10146208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).