(2S,3S,4R,5R)-5-[2-[(ethenylsulfonylamino)methyl]-6-(methylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide

C15H21N7O6S — CID 59909589

IUPAC(2S,3S,4R,5R)-5-[2-[(ethenylsulfonylamino)methyl]-6-(methylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
SMILESC=CS(=O)(=O)NCc1nc(NC)c2ncn([C@@H]3O[C@H](C(=O)NC)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C15H21N7O6S/c1-4-29(26,27)19-5-7-20-12(16-2)8-13(21-7)22(6-18-8)15-10(24)9(23)11(28-15)14(25)17-3/h4,6,9-11,15,19,23-24H,1,5H2,2-3H3,(H,17,25)(H,16,20,21)/t9-,10+,11-,15+/m0/s1
InChIKeyUPYQJGGZWGJDBX-BQVMBELUSA-N
MW427.44 g/mol
LogP-2.20
Rot. Bonds7

About (2S,3S,4R,5R)-5-[2-[(ethenylsulfonylamino)methyl]-6-(methylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide

(2S,3S,4R,5R)-5-[2-[(ethenylsulfonylamino)methyl]-6-(methylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide (PubChem CID 59909589) has the molecular formula C15H21N7O6S and a molecular weight of 427.44 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[2-[(ethenylsulfonylamino)methyl]-6-(methylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[2-[(ethenylsulfonylamino)methyl]-6-(methylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
PubChem CID59909589
Molecular FormulaC15H21N7O6S
Molecular Weight427.44 g/mol
Exact Mass427.13
IUPAC Name(2S,3S,4R,5R)-5-[2-[(ethenylsulfonylamino)methyl]-6-(methylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
SMILESC=CS(=O)(=O)NCc1nc(NC)c2ncn([C@@H]3O[C@H](C(=O)NC)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C15H21N7O6S/c1-4-29(26,27)19-5-7-20-12(16-2)8-13(21-7)22(6-18-8)15-10(24)9(23)11(28-15)14(25)17-3/h4,6,9-11,15,19,23-24H,1,5H2,2-3H3,(H,17,25)(H,16,20,21)/t9-,10+,11-,15+/m0/s1
InChIKeyUPYQJGGZWGJDBX-BQVMBELUSA-N
XLogP-2.20
TPSA180.59 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.44
LogP ≤ 5-2.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Related Compounds

(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
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-ethylpurin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 164562598
(2S,3S,4R,5R)-5-[2-cyano-6-(ethylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 58085640
(2S,3S,4R,5R)-5-[2-[2-(4-fluorophenyl)ethynyl]-6-(methylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 44598835
(2R)-5-[2-(5-chloro-3-pyridinyl)-6-(methylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465219
(2S,3S,4R,5R)-3,4-dihydroxy-5-[2-[2-(4-methoxyphenyl)ethynyl]-6-(methylamino)purin-9-yl]-N-methyloxolane-2-carboxamide
CID 45482874
N-[[9-(3,4-dihydroxy-5-methyloxolan-2-yl)-6-(methylamino)purin-2-yl]methyl]-N-methylacetamide
CID 21360642
N-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]methyl]-N-methylacetamide
CID 59094497
5-[2-chloro-6-(methylamino)purin-9-yl]-N-(cyclopropylmethyl)-3,4-dihydroxyoxolane-2-carboxamide
CID 56674720
3-[[[9-[(3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzenesulfonic acid
CID 46876336
5-[6-(2,2-diphenylethylamino)-2-[[(4-phenylphenyl)sulfonylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 18427380
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(4-phenylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 167153024

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[2-[(ethenylsulfonylamino)methyl]-6-(methylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-5-[2-[(ethenylsulfonylamino)methyl]-6-(methylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide (CID 59909589) is (2S,3S,4R,5R)-5-[2-[(ethenylsulfonylamino)methyl]-6-(methylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-5-[2-[(ethenylsulfonylamino)methyl]-6-(methylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-5-[2-[(ethenylsulfonylamino)methyl]-6-(methylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide is C=CS(=O)(=O)NCc1nc(NC)c2ncn([C@@H]3O[C@H](C(=O)NC)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of (2S,3S,4R,5R)-5-[2-[(ethenylsulfonylamino)methyl]-6-(methylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
The InChIKey is UPYQJGGZWGJDBX-BQVMBELUSA-N. The full InChI is InChI=1S/C15H21N7O6S/c1-4-29(26,27)19-5-7-20-12(16-2)8-13(21-7)22(6-18-8)15-10(24)9(23)11(28-15)14(25)17-3/h4,6,9-11,15,19,23-24H,1,5H2,2-3H3,(H,17,25)(H,16,20,21)/t9-,10+,11-,15+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-5-[2-[(ethenylsulfonylamino)methyl]-6-(methylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
(2S,3S,4R,5R)-5-[2-[(ethenylsulfonylamino)methyl]-6-(methylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide has a molecular weight of 427.44 g/mol, XLogP of -2.20, 7 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-[(ethenylsulfonylamino)methyl]-6-(methylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide is sourced from PubChem (CID 59909589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).