(2S,3S,4R,5R)-5-[2-[[(3,4-dimethylphenyl)sulfonylamino]methyl]-6-(methylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

C22H29N7O6S — CID 59035922

IUPAC(2S,3S,4R,5R)-5-[2-[[(3,4-dimethylphenyl)sulfonylamino]methyl]-6-(methylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)nc(CNS(=O)(=O)c4ccc(C)c(C)c4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H29N7O6S/c1-5-24-21(32)18-16(30)17(31)22(35-18)29-10-25-15-19(23-4)27-14(28-20(15)29)9-26-36(33,34)13-7-6-11(2)12(3)8-13/h6-8,10,16-18,22,26,30-31H,5,9H2,1-4H3,(H,24,32)(H,23,27,28)/t16-,17+,18-,22+/m0/s1
InChIKeyNBZWJPVDOSOFQE-RQXXJAGISA-N
MW519.58 g/mol
LogP-0.28
Rot. Bonds8

About (2S,3S,4R,5R)-5-[2-[[(3,4-dimethylphenyl)sulfonylamino]methyl]-6-(methylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

(2S,3S,4R,5R)-5-[2-[[(3,4-dimethylphenyl)sulfonylamino]methyl]-6-(methylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 59035922) has the molecular formula C22H29N7O6S and a molecular weight of 519.58 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[2-[[(3,4-dimethylphenyl)sulfonylamino]methyl]-6-(methylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[2-[[(3,4-dimethylphenyl)sulfonylamino]methyl]-6-(methylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID59035922
Molecular FormulaC22H29N7O6S
Molecular Weight519.58 g/mol
Exact Mass519.19
IUPAC Name(2S,3S,4R,5R)-5-[2-[[(3,4-dimethylphenyl)sulfonylamino]methyl]-6-(methylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)nc(CNS(=O)(=O)c4ccc(C)c(C)c4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H29N7O6S/c1-5-24-21(32)18-16(30)17(31)22(35-18)29-10-25-15-19(23-4)27-14(28-20(15)29)9-26-36(33,34)13-7-6-11(2)12(3)8-13/h6-8,10,16-18,22,26,30-31H,5,9H2,1-4H3,(H,24,32)(H,23,27,28)/t16-,17+,18-,22+/m0/s1
InChIKeyNBZWJPVDOSOFQE-RQXXJAGISA-N
XLogP-0.28
TPSA180.59 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.58
LogP ≤ 5-0.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (2S,3S,4R,5R)-5-[2-[[(3,4-dimethylphenyl)sulfonylamino]methyl]-6-(methylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide with MolForge

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Related Compounds

(2S,3S,4R)-5-[6-[[4-(tert-butylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 46877313
N-ethyl-3,4-dihydroxy-5-[2-(2-methoxy-3-pyridinyl)-6-(methylamino)purin-9-yl]oxolane-2-carboxamide
CID 171422287
(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)-5-(6-amino-2-methylpurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 58085636
2-[(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[[(4-phenylphenyl)sulfonylamino]methyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-ethylacetamide
CID 139947456
5-[6-(2,2-diphenylethylamino)-2-[(4-methylpentylcarbamoylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 20816812
(2S,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-N-(3,3-diphenylpropyl)-3,4-dihydroxyoxolane-2-carboxamide
CID 44593190
5-[2-chloro-6-(methylamino)purin-9-yl]-N-(cyclopropylmethyl)-3,4-dihydroxyoxolane-2-carboxamide
CID 56674720
(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
(2S,3S,4R,5R)-5-[6-(tert-butylcarbamoylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 11795673
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,5R)-5-[2-[[(3,4-dimethylphenyl)sulfonylamino]methyl]-6-(methylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-5-[2-[[(3,4-dimethylphenyl)sulfonylamino]methyl]-6-(methylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (CID 59035922) is (2S,3S,4R,5R)-5-[2-[[(3,4-dimethylphenyl)sulfonylamino]methyl]-6-(methylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-5-[2-[[(3,4-dimethylphenyl)sulfonylamino]methyl]-6-(methylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-5-[2-[[(3,4-dimethylphenyl)sulfonylamino]methyl]-6-(methylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)nc(CNS(=O)(=O)c4ccc(C)c(C)c4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-5-[2-[[(3,4-dimethylphenyl)sulfonylamino]methyl]-6-(methylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The InChIKey is NBZWJPVDOSOFQE-RQXXJAGISA-N. The full InChI is InChI=1S/C22H29N7O6S/c1-5-24-21(32)18-16(30)17(31)22(35-18)29-10-25-15-19(23-4)27-14(28-20(15)29)9-26-36(33,34)13-7-6-11(2)12(3)8-13/h6-8,10,16-18,22,26,30-31H,5,9H2,1-4H3,(H,24,32)(H,23,27,28)/t16-,17+,18-,22+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-5-[2-[[(3,4-dimethylphenyl)sulfonylamino]methyl]-6-(methylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
(2S,3S,4R,5R)-5-[2-[[(3,4-dimethylphenyl)sulfonylamino]methyl]-6-(methylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 519.58 g/mol, XLogP of -0.28, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-[2-[[(3,4-dimethylphenyl)sulfonylamino]methyl]-6-(methylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 59035922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).