(2S,3S,4R)-5-[6-[[4-(tert-butylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

C23H30N8O7S — CID 46877313

IUPAC(2S,3S,4R)-5-[6-[[4-(tert-butylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)NC(C)(C)C)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H30N8O7S/c1-5-24-20(34)17-15(32)16(33)21(38-17)31-11-27-14-18(25-10-26-19(14)31)29-22(35)28-12-6-8-13(9-7-12)39(36,37)30-23(2,3)4/h6-11,15-17,21,30,32-33H,5H2,1-4H3,(H,24,34)(H2,25,26,28,29,35)/t15-,16+,17-,21?/m0/s1
InChIKeyNMRKWFWLSWYRCH-VDXVPGQCSA-N
MW562.61 g/mol
LogP0.30
Rot. Bonds7

About (2S,3S,4R)-5-[6-[[4-(tert-butylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

(2S,3S,4R)-5-[6-[[4-(tert-butylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 46877313) has the molecular formula C23H30N8O7S and a molecular weight of 562.61 g/mol. Its IUPAC name is (2S,3S,4R)-5-[6-[[4-(tert-butylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R)-5-[6-[[4-(tert-butylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID46877313
Molecular FormulaC23H30N8O7S
Molecular Weight562.61 g/mol
Exact Mass562.20
IUPAC Name(2S,3S,4R)-5-[6-[[4-(tert-butylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)NC(C)(C)C)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H30N8O7S/c1-5-24-20(34)17-15(32)16(33)21(38-17)31-11-27-14-18(25-10-26-19(14)31)29-22(35)28-12-6-8-13(9-7-12)39(36,37)30-23(2,3)4/h6-11,15-17,21,30,32-33H,5H2,1-4H3,(H,24,34)(H2,25,26,28,29,35)/t15-,16+,17-,21?/m0/s1
InChIKeyNMRKWFWLSWYRCH-VDXVPGQCSA-N
XLogP0.30
TPSA209.69 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500562.61
LogP ≤ 50.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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Related Compounds

(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)-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
(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)-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
(2S,3S,4R,5R)-5-[6-(4-chloroanilino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 101033167
(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
9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-6-[[3-[pentyl(sulfinato)amino]phenyl]carbamoylamino]purine
CID 68900198
(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,4S,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 7068779
(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
1-[9-[(2R,3R,4S,5S)-5-[ethylamino(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]-3-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]urea
CID 56664603
5-[6-[(3-chlorophenyl)methylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 580397

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-5-[6-[[4-(tert-butylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R)-5-[6-[[4-(tert-butylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (CID 46877313) is (2S,3S,4R)-5-[6-[[4-(tert-butylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R)-5-[6-[[4-(tert-butylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R)-5-[6-[[4-(tert-butylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)NC(C)(C)C)cc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R)-5-[6-[[4-(tert-butylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The InChIKey is NMRKWFWLSWYRCH-VDXVPGQCSA-N. The full InChI is InChI=1S/C23H30N8O7S/c1-5-24-20(34)17-15(32)16(33)21(38-17)31-11-27-14-18(25-10-26-19(14)31)29-22(35)28-12-6-8-13(9-7-12)39(36,37)30-23(2,3)4/h6-11,15-17,21,30,32-33H,5H2,1-4H3,(H,24,34)(H2,25,26,28,29,35)/t15-,16+,17-,21?/m0/s1.
What are the key properties of (2S,3S,4R)-5-[6-[[4-(tert-butylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
(2S,3S,4R)-5-[6-[[4-(tert-butylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 562.61 g/mol, XLogP of 0.30, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-5-[6-[[4-(tert-butylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 46877313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).