(E)-N-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[2-(1,3-oxazol-5-yl)phenyl]-5-oxopent-1-ene-1-sulfonamide

C24H25N7O7S — CID 140915659

IUPAC(E)-N-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[2-(1,3-oxazol-5-yl)phenyl]-5-oxopent-1-ene-1-sulfonamide
SMILESNc1ncnc2c1ncn2C1O[C@H](CNS(=O)(=O)/C=C/CCC(=O)c2ccccc2-c2cnco2)[C@@H](O)[C@H]1O
InChIInChI=1S/C24H25N7O7S/c25-22-19-23(28-11-27-22)31(12-29-19)24-21(34)20(33)18(38-24)10-30-39(35,36)8-4-3-7-16(32)14-5-1-2-6-15(14)17-9-26-13-37-17/h1-2,4-6,8-9,11-13,18,20-21,24,30,33-34H,3,7,10H2,(H2,25,27,28)/b8-4+/t18-,20-,21-,24?/m1/s1
InChIKeyVTMWGUKFWVQYNE-WMQHKPINSA-N
MW555.57 g/mol
LogP0.78
Rot. Bonds10

About (E)-N-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[2-(1,3-oxazol-5-yl)phenyl]-5-oxopent-1-ene-1-sulfonamide

(E)-N-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[2-(1,3-oxazol-5-yl)phenyl]-5-oxopent-1-ene-1-sulfonamide (PubChem CID 140915659) has the molecular formula C24H25N7O7S and a molecular weight of 555.57 g/mol. Its IUPAC name is (E)-N-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[2-(1,3-oxazol-5-yl)phenyl]-5-oxopent-1-ene-1-sulfonamide.

Molecular Properties

Compound Name(E)-N-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[2-(1,3-oxazol-5-yl)phenyl]-5-oxopent-1-ene-1-sulfonamide
PubChem CID140915659
Molecular FormulaC24H25N7O7S
Molecular Weight555.57 g/mol
Exact Mass555.15
IUPAC Name(E)-N-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[2-(1,3-oxazol-5-yl)phenyl]-5-oxopent-1-ene-1-sulfonamide
SMILESNc1ncnc2c1ncn2C1O[C@H](CNS(=O)(=O)/C=C/CCC(=O)c2ccccc2-c2cnco2)[C@@H](O)[C@H]1O
InChIInChI=1S/C24H25N7O7S/c25-22-19-23(28-11-27-22)31(12-29-19)24-21(34)20(33)18(38-24)10-30-39(35,36)8-4-3-7-16(32)14-5-1-2-6-15(14)17-9-26-13-37-17/h1-2,4-6,8-9,11-13,18,20-21,24,30,33-34H,3,7,10H2,(H2,25,27,28)/b8-4+/t18-,20-,21-,24?/m1/s1
InChIKeyVTMWGUKFWVQYNE-WMQHKPINSA-N
XLogP0.78
TPSA208.58 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.57
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze (E)-N-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[2-(1,3-oxazol-5-yl)phenyl]-5-oxopent-1-ene-1-sulfonamide with MolForge

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Related Compounds

N-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-4-[2-(1,3-oxazol-5-yl)phenyl]-4-oxobutanamide
CID 140915607
N-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-hydroxyphenyl)ethenesulfonamide
CID 90832988
(E)-2-(2-amino-3-chlorophenyl)-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]ethenesulfonamide
CID 137470702
6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]purine
CID 44620962
N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-4-(2-nitrophenyl)-4-oxobutanamide
CID 130383124
(E)-N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-(3-oxo-1H-2-benzofuran-1-yl)but-1-ene-1-sulfonamide
CID 161047873
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-4-oxobutanoyl]sulfamate
CID 130383145
N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 51360201
N-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-hydroxy-2-(2-hydroxyphenyl)ethanesulfonamide
CID 71191231
(2S,3R,4S,5S)-2-[[[(Z)-3-aminoprop-1-enyl]amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
CID 118725245
N-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-oxochromene-3-sulfonamide
CID 59848446
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[2-(1,3-oxazol-5-yl)phenyl]-5-oxopent-1-ene-1-sulfonamide?
The IUPAC name of (E)-N-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[2-(1,3-oxazol-5-yl)phenyl]-5-oxopent-1-ene-1-sulfonamide (CID 140915659) is (E)-N-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[2-(1,3-oxazol-5-yl)phenyl]-5-oxopent-1-ene-1-sulfonamide.
What is the SMILES notation for (E)-N-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[2-(1,3-oxazol-5-yl)phenyl]-5-oxopent-1-ene-1-sulfonamide?
The canonical SMILES for (E)-N-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[2-(1,3-oxazol-5-yl)phenyl]-5-oxopent-1-ene-1-sulfonamide is Nc1ncnc2c1ncn2C1O[C@H](CNS(=O)(=O)/C=C/CCC(=O)c2ccccc2-c2cnco2)[C@@H](O)[C@H]1O.
What is the InChIKey of (E)-N-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[2-(1,3-oxazol-5-yl)phenyl]-5-oxopent-1-ene-1-sulfonamide?
The InChIKey is VTMWGUKFWVQYNE-WMQHKPINSA-N. The full InChI is InChI=1S/C24H25N7O7S/c25-22-19-23(28-11-27-22)31(12-29-19)24-21(34)20(33)18(38-24)10-30-39(35,36)8-4-3-7-16(32)14-5-1-2-6-15(14)17-9-26-13-37-17/h1-2,4-6,8-9,11-13,18,20-21,24,30,33-34H,3,7,10H2,(H2,25,27,28)/b8-4+/t18-,20-,21-,24?/m1/s1.
What are the key properties of (E)-N-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[2-(1,3-oxazol-5-yl)phenyl]-5-oxopent-1-ene-1-sulfonamide?
(E)-N-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[2-(1,3-oxazol-5-yl)phenyl]-5-oxopent-1-ene-1-sulfonamide has a molecular weight of 555.57 g/mol, XLogP of 0.78, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[2-(1,3-oxazol-5-yl)phenyl]-5-oxopent-1-ene-1-sulfonamide is sourced from PubChem (CID 140915659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).