(2S,3S,4R,5R)-5-[6-(cyclobutylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide

C22H24N10O4 — CID 155369623

IUPAC(2S,3S,4R,5R)-5-[6-(cyclobutylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
SMILESCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC4CCC4)nc(-n4cc(-c5ccccn5)nn4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H24N10O4/c1-23-20(35)17-15(33)16(34)21(36-17)31-10-25-14-18(26-11-5-4-6-11)27-22(28-19(14)31)32-9-13(29-30-32)12-7-2-3-8-24-12/h2-3,7-11,15-17,21,33-34H,4-6H2,1H3,(H,23,35)(H,26,27,28)/t15-,16+,17-,21+/m0/s1
InChIKeyODAUGUGRKNKLGR-GRXQJBFDSA-N
MW492.50 g/mol
LogP-0.20
Rot. Bonds6

About (2S,3S,4R,5R)-5-[6-(cyclobutylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide

(2S,3S,4R,5R)-5-[6-(cyclobutylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide (PubChem CID 155369623) has the molecular formula C22H24N10O4 and a molecular weight of 492.50 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[6-(cyclobutylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[6-(cyclobutylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
PubChem CID155369623
Molecular FormulaC22H24N10O4
Molecular Weight492.50 g/mol
Exact Mass492.20
IUPAC Name(2S,3S,4R,5R)-5-[6-(cyclobutylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
SMILESCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC4CCC4)nc(-n4cc(-c5ccccn5)nn4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H24N10O4/c1-23-20(35)17-15(33)16(34)21(36-17)31-10-25-14-18(26-11-5-4-6-11)27-22(28-19(14)31)32-9-13(29-30-32)12-7-2-3-8-24-12/h2-3,7-11,15-17,21,33-34H,4-6H2,1H3,(H,23,35)(H,26,27,28)/t15-,16+,17-,21+/m0/s1
InChIKeyODAUGUGRKNKLGR-GRXQJBFDSA-N
XLogP-0.20
TPSA178.02 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.50
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze (2S,3S,4R,5R)-5-[6-(cyclobutylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide with MolForge

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Related Compounds

(2S,3S,4R)-5-[6-(ethylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 163963408
(2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-(propylamino)-2-(3-pyridin-2-ylpyrazol-1-yl)purin-9-yl]oxolane-2-carboxamide
CID 155374849
(2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
CID 147115546
(3S,4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(4-methyltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 163805288
(2S,3S,4R,5R)-3,4-dihydroxy-5-[2-[4-(2-methoxyethyl)triazol-1-yl]-6-(propylamino)purin-9-yl]-N-methyloxolane-2-carboxamide
CID 155374836
2-(hydroxymethyl)-5-[6-(methylamino)-2-(4-phenyltriazol-1-yl)purin-9-yl]oxolane-3,4-diol
CID 73242032
1-[6-(cyclopentylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methyltriazole-4-carboxamide;ethyl 1-[6-(cyclopentylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]triazole-4-carboxylate
CID 131726909
(3S,4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(triazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 155374699
(2S,3S,4R,5R)-2-[6-(methylamino)-2-(4-phenyltriazol-1-yl)purin-9-yl]oxane-3,4,5-triol
CID 102429610
(3S,4R)-3,4-dihydroxy-5-[2-[1-(3-methoxyphenyl)triazol-4-yl]-6-(propylamino)purin-9-yl]-N-methyloxolane-2-carboxamide
CID 163992984
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-ethylpurin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 164562598
1-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]triazole-4-carboxylic acid
CID 69324896

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[6-(cyclobutylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-5-[6-(cyclobutylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide (CID 155369623) is (2S,3S,4R,5R)-5-[6-(cyclobutylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-5-[6-(cyclobutylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-5-[6-(cyclobutylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide is CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC4CCC4)nc(-n4cc(-c5ccccn5)nn4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-5-[6-(cyclobutylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
The InChIKey is ODAUGUGRKNKLGR-GRXQJBFDSA-N. The full InChI is InChI=1S/C22H24N10O4/c1-23-20(35)17-15(33)16(34)21(36-17)31-10-25-14-18(26-11-5-4-6-11)27-22(28-19(14)31)32-9-13(29-30-32)12-7-2-3-8-24-12/h2-3,7-11,15-17,21,33-34H,4-6H2,1H3,(H,23,35)(H,26,27,28)/t15-,16+,17-,21+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-5-[6-(cyclobutylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
(2S,3S,4R,5R)-5-[6-(cyclobutylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide has a molecular weight of 492.50 g/mol, XLogP of -0.20, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-[6-(cyclobutylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide is sourced from PubChem (CID 155369623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).