9-[(3aR,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-[[2-(4-methoxy-N-sulfinoanilino)phenyl]carbamoylamino]purine

C29H32N8O8S — CID 68899695

IUPAC9-[(3aR,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-[[2-(4-methoxy-N-sulfinoanilino)phenyl]carbamoylamino]purine
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccccc4N(c4ccc(OC)cc4)S(=O)O)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C29H32N8O8S/c1-5-30-26(38)22-21-23(45-29(2,3)44-21)27(43-22)36-15-33-20-24(31-14-32-25(20)36)35-28(39)34-18-8-6-7-9-19(18)37(46(40)41)16-10-12-17(42-4)13-11-16/h6-15,21-23,27H,5H2,1-4H3,(H,30,38)(H,40,41)(H2,31,32,34,35,39)/t21-,22+,23-,27-/m1/s1
InChIKeyRRGMCYNPPOWPCP-QSGNWFJVSA-N
MW652.69 g/mol
LogP3.31
Rot. Bonds9

About 9-[(3aR,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-[[2-(4-methoxy-N-sulfinoanilino)phenyl]carbamoylamino]purine

9-[(3aR,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-[[2-(4-methoxy-N-sulfinoanilino)phenyl]carbamoylamino]purine (PubChem CID 68899695) has the molecular formula C29H32N8O8S and a molecular weight of 652.69 g/mol. Its IUPAC name is 9-[(3aR,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-[[2-(4-methoxy-N-sulfinoanilino)phenyl]carbamoylamino]purine.

Molecular Properties

Compound Name9-[(3aR,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-[[2-(4-methoxy-N-sulfinoanilino)phenyl]carbamoylamino]purine
PubChem CID68899695
Molecular FormulaC29H32N8O8S
Molecular Weight652.69 g/mol
Exact Mass652.21
IUPAC Name9-[(3aR,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-[[2-(4-methoxy-N-sulfinoanilino)phenyl]carbamoylamino]purine
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccccc4N(c4ccc(OC)cc4)S(=O)O)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C29H32N8O8S/c1-5-30-26(38)22-21-23(45-29(2,3)44-21)27(43-22)36-15-33-20-24(31-14-32-25(20)36)35-28(39)34-18-8-6-7-9-19(18)37(46(40)41)16-10-12-17(42-4)13-11-16/h6-15,21-23,27H,5H2,1-4H3,(H,30,38)(H,40,41)(H2,31,32,34,35,39)/t21-,22+,23-,27-/m1/s1
InChIKeyRRGMCYNPPOWPCP-QSGNWFJVSA-N
XLogP3.31
TPSA191.29 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.69
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 9-[(3aR,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-[[2-(4-methoxy-N-sulfinoanilino)phenyl]carbamoylamino]purine with MolForge

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Related Compounds

(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-(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)-N-ethyl-2,2-dimethyl-4-[6-[[2-[methyl(propan-2-yl)sulfamoyl]phenyl]carbamoylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;2-amino-N-methyl-N-propan-2-ylbenzenesulfonamide;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 160657808
(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,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
(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
(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
(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
(4R,6S,6aR)-4-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl cyanide
CID 89211975
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
(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
N-[9-[(3aR,4R,6S,6aS)-6-acetyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 122482841

Frequently Asked Questions

What is the IUPAC name of 9-[(3aR,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-[[2-(4-methoxy-N-sulfinoanilino)phenyl]carbamoylamino]purine?
The IUPAC name of 9-[(3aR,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-[[2-(4-methoxy-N-sulfinoanilino)phenyl]carbamoylamino]purine (CID 68899695) is 9-[(3aR,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-[[2-(4-methoxy-N-sulfinoanilino)phenyl]carbamoylamino]purine.
What is the SMILES notation for 9-[(3aR,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-[[2-(4-methoxy-N-sulfinoanilino)phenyl]carbamoylamino]purine?
The canonical SMILES for 9-[(3aR,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-[[2-(4-methoxy-N-sulfinoanilino)phenyl]carbamoylamino]purine is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccccc4N(c4ccc(OC)cc4)S(=O)O)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of 9-[(3aR,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-[[2-(4-methoxy-N-sulfinoanilino)phenyl]carbamoylamino]purine?
The InChIKey is RRGMCYNPPOWPCP-QSGNWFJVSA-N. The full InChI is InChI=1S/C29H32N8O8S/c1-5-30-26(38)22-21-23(45-29(2,3)44-21)27(43-22)36-15-33-20-24(31-14-32-25(20)36)35-28(39)34-18-8-6-7-9-19(18)37(46(40)41)16-10-12-17(42-4)13-11-16/h6-15,21-23,27H,5H2,1-4H3,(H,30,38)(H,40,41)(H2,31,32,34,35,39)/t21-,22+,23-,27-/m1/s1.
What are the key properties of 9-[(3aR,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-[[2-(4-methoxy-N-sulfinoanilino)phenyl]carbamoylamino]purine?
9-[(3aR,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-[[2-(4-methoxy-N-sulfinoanilino)phenyl]carbamoylamino]purine has a molecular weight of 652.69 g/mol, XLogP of 3.31, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3aR,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-[[2-(4-methoxy-N-sulfinoanilino)phenyl]carbamoylamino]purine is sourced from PubChem (CID 68899695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).