(3aR,4R,6S,6aS)-N-ethyl-4-[6-[[4-(ethylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;(2S,3S,4R,5R)-N-ethyl-5-[6-[[4-(ethylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide

C45H56N16O14S2 — CID 157125423

IUPAC(3aR,4R,6S,6aS)-N-ethyl-4-[6-[[4-(ethylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;(2S,3S,4R,5R)-N-ethyl-5-[6-[[4-(ethylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)NCC)cc4)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21.CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)NCC)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H30N8O7S.C21H26N8O7S/c1-5-25-21(33)17-16-18(39-24(3,4)38-16)22(37-17)32-12-28-15-19(26-11-27-20(15)32)31-23(34)30-13-7-9-14(10-8-13)40(35,36)29-6-2;1-3-22-19(32)16-14(30)15(31)20(36-16)29-10-25-13-17(23-9-24-18(13)29)28-21(33)27-11-5-7-12(8-6-11)37(34,35)26-4-2/h7-12,16-18,22,29H,5-6H2,1-4H3,(H,25,33)(H2,26,27,30,31,34);5-10,14-16,20,26,30-31H,3-4H2,1-2H3,(H,22,32)(H2,23,24,27,28,33)/t16-,17+,18-,22-;14-,15+,16-,20+/m10/s1
InChIKeyAILLIIGZNHNLLA-TYLLMLIVSA-N
MW1109.17 g/mol
LogP0.85
Rot. Bonds16

About (3aR,4R,6S,6aS)-N-ethyl-4-[6-[[4-(ethylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;(2S,3S,4R,5R)-N-ethyl-5-[6-[[4-(ethylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide

(3aR,4R,6S,6aS)-N-ethyl-4-[6-[[4-(ethylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;(2S,3S,4R,5R)-N-ethyl-5-[6-[[4-(ethylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 157125423) has the molecular formula C45H56N16O14S2 and a molecular weight of 1109.17 g/mol. Its IUPAC name is (3aR,4R,6S,6aS)-N-ethyl-4-[6-[[4-(ethylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;(2S,3S,4R,5R)-N-ethyl-5-[6-[[4-(ethylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

Compound Name(3aR,4R,6S,6aS)-N-ethyl-4-[6-[[4-(ethylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;(2S,3S,4R,5R)-N-ethyl-5-[6-[[4-(ethylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID157125423
Molecular FormulaC45H56N16O14S2
Molecular Weight1109.17 g/mol
Exact Mass1108.36
IUPAC Name(3aR,4R,6S,6aS)-N-ethyl-4-[6-[[4-(ethylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;(2S,3S,4R,5R)-N-ethyl-5-[6-[[4-(ethylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)NCC)cc4)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21.CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)NCC)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H30N8O7S.C21H26N8O7S/c1-5-25-21(33)17-16-18(39-24(3,4)38-16)22(37-17)32-12-28-15-19(26-11-27-20(15)32)31-23(34)30-13-7-9-14(10-8-13)40(35,36)29-6-2;1-3-22-19(32)16-14(30)15(31)20(36-16)29-10-25-13-17(23-9-24-18(13)29)28-21(33)27-11-5-7-12(8-6-11)37(34,35)26-4-2/h7-12,16-18,22,29H,5-6H2,1-4H3,(H,25,33)(H2,26,27,30,31,34);5-10,14-16,20,26,30-31H,3-4H2,1-2H3,(H,22,32)(H2,23,24,27,28,33)/t16-,17+,18-,22-;14-,15+,16-,20+/m10/s1
InChIKeyAILLIIGZNHNLLA-TYLLMLIVSA-N
XLogP0.85
TPSA397.38 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001109.17
LogP ≤ 50.85
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

Analyze (3aR,4R,6S,6aS)-N-ethyl-4-[6-[[4-(ethylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;(2S,3S,4R,5R)-N-ethyl-5-[6-[[4-(ethylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide with MolForge

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Related Compounds

(3aR,4R,6S,6aS)-4-[6-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamoylamino]purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;(2S,3S,4R,5R)-5-[6-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 159986413
(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
(2S,5R)-N-ethyl-3,4-dihydroxy-5-[6-[[3-(pentylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]oxolane-2-carboxamide;(4R,6S)-N-ethyl-2,2-dimethyl-4-[6-[[3-(pentylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 158778546
(2S,3S,4R)-5-[6-[[4-(tert-butylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 46877313
(2S,3S,4R,5R)-5-[6-[[4-(2,5-dihydropyrrol-1-ylsulfonyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 11295914
(3aR,4R,6S,6aS)-4-[6-(tert-butylcarbamoylamino)purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 10527397
(3aR,4R,6S,6aS)-4-(6-aminopurin-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-[bis(2-chloroethyl)sulfamoyl]phenyl]carbamoylamino]purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;N-(2-chloroethyl)-4-isocyanatobenzenesulfonamide;methane
CID 162041374
(2S,3S,4R,5R)-5-[6-(4-chloroanilino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 101033167
(2S,3S,4R,5R)-N-ethyl-5-[6-[(3-fluorophenyl)carbamoylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide
CID 10551314
(3aR,4R,6S,6aS)-N-ethyl-2,2-dimethyl-4-[6-[(3-sulfamoylphenyl)carbamoylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;3-aminobenzenesulfonamide;phenyl N-[9-[(3aR,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 158361299
(3aR,4R,6S,6aR)-4-(6-chloropurin-9-yl)-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 126969976
1-[9-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea
CID 67150697

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6S,6aS)-N-ethyl-4-[6-[[4-(ethylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;(2S,3S,4R,5R)-N-ethyl-5-[6-[[4-(ethylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide?
The IUPAC name of (3aR,4R,6S,6aS)-N-ethyl-4-[6-[[4-(ethylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;(2S,3S,4R,5R)-N-ethyl-5-[6-[[4-(ethylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide (CID 157125423) is (3aR,4R,6S,6aS)-N-ethyl-4-[6-[[4-(ethylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;(2S,3S,4R,5R)-N-ethyl-5-[6-[[4-(ethylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide.
What is the SMILES notation for (3aR,4R,6S,6aS)-N-ethyl-4-[6-[[4-(ethylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;(2S,3S,4R,5R)-N-ethyl-5-[6-[[4-(ethylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide?
The canonical SMILES for (3aR,4R,6S,6aS)-N-ethyl-4-[6-[[4-(ethylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;(2S,3S,4R,5R)-N-ethyl-5-[6-[[4-(ethylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)NCC)cc4)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21.CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)NCC)cc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (3aR,4R,6S,6aS)-N-ethyl-4-[6-[[4-(ethylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;(2S,3S,4R,5R)-N-ethyl-5-[6-[[4-(ethylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide?
The InChIKey is AILLIIGZNHNLLA-TYLLMLIVSA-N. The full InChI is InChI=1S/C24H30N8O7S.C21H26N8O7S/c1-5-25-21(33)17-16-18(39-24(3,4)38-16)22(37-17)32-12-28-15-19(26-11-27-20(15)32)31-23(34)30-13-7-9-14(10-8-13)40(35,36)29-6-2;1-3-22-19(32)16-14(30)15(31)20(36-16)29-10-25-13-17(23-9-24-18(13)29)28-21(33)27-11-5-7-12(8-6-11)37(34,35)26-4-2/h7-12,16-18,22,29H,5-6H2,1-4H3,(H,25,33)(H2,26,27,30,31,34);5-10,14-16,20,26,30-31H,3-4H2,1-2H3,(H,22,32)(H2,23,24,27,28,33)/t16-,17+,18-,22-;14-,15+,16-,20+/m10/s1.
What are the key properties of (3aR,4R,6S,6aS)-N-ethyl-4-[6-[[4-(ethylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;(2S,3S,4R,5R)-N-ethyl-5-[6-[[4-(ethylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide?
(3aR,4R,6S,6aS)-N-ethyl-4-[6-[[4-(ethylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;(2S,3S,4R,5R)-N-ethyl-5-[6-[[4-(ethylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 1109.17 g/mol, XLogP of 0.85, 16 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6S,6aS)-N-ethyl-4-[6-[[4-(ethylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;(2S,3S,4R,5R)-N-ethyl-5-[6-[[4-(ethylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 157125423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).