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

C20H22N10O4 — CID 163963408

IUPAC(2S,3S,4R)-5-[6-(ethylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
SMILESCCNc1nc(-n2cc(-c3ccccn3)nn2)nc2c1ncn2C1O[C@H](C(=O)NC)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H22N10O4/c1-3-22-16-12-17(29(9-24-12)19-14(32)13(31)15(34-19)18(33)21-2)26-20(25-16)30-8-11(27-28-30)10-6-4-5-7-23-10/h4-9,13-15,19,31-32H,3H2,1-2H3,(H,21,33)(H,22,25,26)/t13-,14+,15-,19?/m0/s1
InChIKeySJMVTCQIIMUMEJ-FRLFKWGPSA-N
MW466.46 g/mol
LogP-0.73
Rot. Bonds6

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

(2S,3S,4R)-5-[6-(ethylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide (PubChem CID 163963408) has the molecular formula C20H22N10O4 and a molecular weight of 466.46 g/mol. Its IUPAC name is (2S,3S,4R)-5-[6-(ethylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R)-5-[6-(ethylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
PubChem CID163963408
Molecular FormulaC20H22N10O4
Molecular Weight466.46 g/mol
Exact Mass466.18
IUPAC Name(2S,3S,4R)-5-[6-(ethylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
SMILESCCNc1nc(-n2cc(-c3ccccn3)nn2)nc2c1ncn2C1O[C@H](C(=O)NC)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H22N10O4/c1-3-22-16-12-17(29(9-24-12)19-14(32)13(31)15(34-19)18(33)21-2)26-20(25-16)30-8-11(27-28-30)10-6-4-5-7-23-10/h4-9,13-15,19,31-32H,3H2,1-2H3,(H,21,33)(H,22,25,26)/t13-,14+,15-,19?/m0/s1
InChIKeySJMVTCQIIMUMEJ-FRLFKWGPSA-N
XLogP-0.73
TPSA178.02 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.46
LogP ≤ 5-0.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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Related Compounds

(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
(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
(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
(2S,3S,4R,5R)-5-[2-cyano-6-(ethylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 58085640
(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)-5-[6-(benzylamino)-2-ethylpurin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 164562598
(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)-3,4-dihydroxy-5-[2-[1-(3-methoxyphenyl)triazol-4-yl]-6-(propylamino)purin-9-yl]-N-methyloxolane-2-carboxamide
CID 163992984
2-(hydroxymethyl)-5-[6-(methylamino)-2-(4-phenyltriazol-1-yl)purin-9-yl]oxolane-3,4-diol
CID 73242032
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(4-phenylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 167153024
(2S)-3,4-dihydroxy-N-methyl-5-[2-pyridin-3-yl-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide
CID 175465231

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-5-[6-(ethylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
The IUPAC name of (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) is (2S,3S,4R)-5-[6-(ethylamino)-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)-5-[6-(ethylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R)-5-[6-(ethylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide is CCNc1nc(-n2cc(-c3ccccn3)nn2)nc2c1ncn2C1O[C@H](C(=O)NC)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4R)-5-[6-(ethylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
The InChIKey is SJMVTCQIIMUMEJ-FRLFKWGPSA-N. The full InChI is InChI=1S/C20H22N10O4/c1-3-22-16-12-17(29(9-24-12)19-14(32)13(31)15(34-19)18(33)21-2)26-20(25-16)30-8-11(27-28-30)10-6-4-5-7-23-10/h4-9,13-15,19,31-32H,3H2,1-2H3,(H,21,33)(H,22,25,26)/t13-,14+,15-,19?/m0/s1.
What are the key properties of (2S,3S,4R)-5-[6-(ethylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
(2S,3S,4R)-5-[6-(ethylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide has a molecular weight of 466.46 g/mol, XLogP of -0.73, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-5-[6-(ethylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide is sourced from PubChem (CID 163963408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).