(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

C53H64N16O14S2 — CID 159986413

IUPAC(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
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@H](C(=O)NCC)[C@@H](O)[C@H]2O)cc1.C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@H](C(=O)NCC)[C@H]3OC(C)(C)O[C@H]32)cc1
InChIInChI=1S/C28H34N8O7S.C25H30N8O7S/c1-6-13-35(14-7-2)44(39,40)18-11-9-17(10-12-18)33-27(38)34-23-19-24(31-15-30-23)36(16-32-19)26-22-20(42-28(4,5)43-22)21(41-26)25(37)29-8-3;1-4-11-32(12-5-2)41(38,39)16-9-7-15(8-10-16)30-25(37)31-21-17-22(28-13-27-21)33(14-29-17)24-19(35)18(34)20(40-24)23(36)26-6-3/h6-7,9-12,15-16,20-22,26H,1-2,8,13-14H2,3-5H3,(H,29,37)(H2,30,31,33,34,38);4-5,7-10,13-14,18-20,24,34-35H,1-2,6,11-12H2,3H3,(H,26,36)(H2,27,28,30,31,37)/t20-,21+,22-,26-;18-,19+,20-,24+/m10/s1
InChIKeyOGJVPJLDOALZFO-IFNRICKZSA-N
MW1213.33 g/mol
LogP2.97
Rot. Bonds22

About (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

(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 (PubChem CID 159986413) has the molecular formula C53H64N16O14S2 and a molecular weight of 1213.33 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159986413
Molecular FormulaC53H64N16O14S2
Molecular Weight1213.33 g/mol
Exact Mass1212.42
IUPAC Name(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
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@H](C(=O)NCC)[C@@H](O)[C@H]2O)cc1.C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@H](C(=O)NCC)[C@H]3OC(C)(C)O[C@H]32)cc1
InChIInChI=1S/C28H34N8O7S.C25H30N8O7S/c1-6-13-35(14-7-2)44(39,40)18-11-9-17(10-12-18)33-27(38)34-23-19-24(31-15-30-23)36(16-32-19)26-22-20(42-28(4,5)43-22)21(41-26)25(37)29-8-3;1-4-11-32(12-5-2)41(38,39)16-9-7-15(8-10-16)30-25(37)31-21-17-22(28-13-27-21)33(14-29-17)24-19(35)18(34)20(40-24)23(36)26-6-3/h6-7,9-12,15-16,20-22,26H,1-2,8,13-14H2,3-5H3,(H,29,37)(H2,30,31,33,34,38);4-5,7-10,13-14,18-20,24,34-35H,1-2,6,11-12H2,3H3,(H,26,36)(H2,27,28,30,31,37)/t20-,21+,22-,26-;18-,19+,20-,24+/m10/s1
InChIKeyOGJVPJLDOALZFO-IFNRICKZSA-N
XLogP2.97
TPSA379.80 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds22
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001213.33
LogP ≤ 52.97
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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-(benzylcarbamoylamino)purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 10743378
(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,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
(2S,3S,4R,5R)-5-[6-(tert-butylcarbamoylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 11795673
(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
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)-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@H](C(=O)NCC)[C@@H](O)[C@H]2O)cc1.C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@H](C(=O)NCC)[C@H]3OC(C)(C)O[C@H]32)cc1.
What is the InChIKey of (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?
The InChIKey is OGJVPJLDOALZFO-IFNRICKZSA-N. The full InChI is InChI=1S/C28H34N8O7S.C25H30N8O7S/c1-6-13-35(14-7-2)44(39,40)18-11-9-17(10-12-18)33-27(38)34-23-19-24(31-15-30-23)36(16-32-19)26-22-20(42-28(4,5)43-22)21(41-26)25(37)29-8-3;1-4-11-32(12-5-2)41(38,39)16-9-7-15(8-10-16)30-25(37)31-21-17-22(28-13-27-21)33(14-29-17)24-19(35)18(34)20(40-24)23(36)26-6-3/h6-7,9-12,15-16,20-22,26H,1-2,8,13-14H2,3-5H3,(H,29,37)(H2,30,31,33,34,38);4-5,7-10,13-14,18-20,24,34-35H,1-2,6,11-12H2,3H3,(H,26,36)(H2,27,28,30,31,37)/t20-,21+,22-,26-;18-,19+,20-,24+/m10/s1.
What are the key properties of (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?
(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 has a molecular weight of 1213.33 g/mol, XLogP of 2.97, 22 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159986413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).