(3aR,4R,6S,6aS)-4-[6-[[4-(cyclopentylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide

C27H34N8O7S — CID 11273532

IUPAC(3aR,4R,6S,6aS)-4-[6-[[4-(cyclopentylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)NC5CCCC5)cc4)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C27H34N8O7S/c1-4-28-24(36)20-19-21(42-27(2,3)41-19)25(40-20)35-14-31-18-22(29-13-30-23(18)35)33-26(37)32-15-9-11-17(12-10-15)43(38,39)34-16-7-5-6-8-16/h9-14,16,19-21,25,34H,4-8H2,1-3H3,(H,28,36)(H2,29,30,32,33,37)/t19-,20+,21-,25-/m1/s1
InChIKeyCVSOEMKHQMVXFV-FBROZUCGSA-N
MW614.69 g/mol
LogP2.24
Rot. Bonds8

About (3aR,4R,6S,6aS)-4-[6-[[4-(cyclopentylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide

(3aR,4R,6S,6aS)-4-[6-[[4-(cyclopentylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide (PubChem CID 11273532) has the molecular formula C27H34N8O7S and a molecular weight of 614.69 g/mol. Its IUPAC name is (3aR,4R,6S,6aS)-4-[6-[[4-(cyclopentylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide.

Molecular Properties

Compound Name(3aR,4R,6S,6aS)-4-[6-[[4-(cyclopentylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
PubChem CID11273532
Molecular FormulaC27H34N8O7S
Molecular Weight614.69 g/mol
Exact Mass614.23
IUPAC Name(3aR,4R,6S,6aS)-4-[6-[[4-(cyclopentylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)NC5CCCC5)cc4)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C27H34N8O7S/c1-4-28-24(36)20-19-21(42-27(2,3)41-19)25(40-20)35-14-31-18-22(29-13-30-23(18)35)33-26(37)32-15-9-11-17(12-10-15)43(38,39)34-16-7-5-6-8-16/h9-14,16,19-21,25,34H,4-8H2,1-3H3,(H,28,36)(H2,29,30,32,33,37)/t19-,20+,21-,25-/m1/s1
InChIKeyCVSOEMKHQMVXFV-FBROZUCGSA-N
XLogP2.24
TPSA187.69 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.69
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (3aR,4R,6S,6aS)-4-[6-[[4-(cyclopentylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6S,6aS)-4-[6-[[4-(cyclopentylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide?
The IUPAC name of (3aR,4R,6S,6aS)-4-[6-[[4-(cyclopentylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide (CID 11273532) is (3aR,4R,6S,6aS)-4-[6-[[4-(cyclopentylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide.
What is the SMILES notation for (3aR,4R,6S,6aS)-4-[6-[[4-(cyclopentylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide?
The canonical SMILES for (3aR,4R,6S,6aS)-4-[6-[[4-(cyclopentylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)NC5CCCC5)cc4)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (3aR,4R,6S,6aS)-4-[6-[[4-(cyclopentylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide?
The InChIKey is CVSOEMKHQMVXFV-FBROZUCGSA-N. The full InChI is InChI=1S/C27H34N8O7S/c1-4-28-24(36)20-19-21(42-27(2,3)41-19)25(40-20)35-14-31-18-22(29-13-30-23(18)35)33-26(37)32-15-9-11-17(12-10-15)43(38,39)34-16-7-5-6-8-16/h9-14,16,19-21,25,34H,4-8H2,1-3H3,(H,28,36)(H2,29,30,32,33,37)/t19-,20+,21-,25-/m1/s1.
What are the key properties of (3aR,4R,6S,6aS)-4-[6-[[4-(cyclopentylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide?
(3aR,4R,6S,6aS)-4-[6-[[4-(cyclopentylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide has a molecular weight of 614.69 g/mol, XLogP of 2.24, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6S,6aS)-4-[6-[[4-(cyclopentylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide is sourced from PubChem (CID 11273532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).