(2S,3S,4R,5R)-2-[6-(methylamino)-2-(4-phenyltriazol-1-yl)purin-9-yl]oxane-3,4,5-triol

C19H20N8O4 — CID 102429610

IUPAC(2S,3S,4R,5R)-2-[6-(methylamino)-2-(4-phenyltriazol-1-yl)purin-9-yl]oxane-3,4,5-triol
SMILESCNc1nc(-n2cc(-c3ccccc3)nn2)nc2c1ncn2[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H20N8O4/c1-20-16-13-17(26(9-21-13)18-15(30)14(29)12(28)8-31-18)23-19(22-16)27-7-11(24-25-27)10-5-3-2-4-6-10/h2-7,9,12,14-15,18,28-30H,8H2,1H3,(H,20,22,23)/t12-,14-,15+,18+/m1/s1
InChIKeyMFMDBMSPQVYXNZ-TXPWEPMLSA-N
MW424.42 g/mol
LogP-0.27
Rot. Bonds4

About (2S,3S,4R,5R)-2-[6-(methylamino)-2-(4-phenyltriazol-1-yl)purin-9-yl]oxane-3,4,5-triol

(2S,3S,4R,5R)-2-[6-(methylamino)-2-(4-phenyltriazol-1-yl)purin-9-yl]oxane-3,4,5-triol (PubChem CID 102429610) has the molecular formula C19H20N8O4 and a molecular weight of 424.42 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-[6-(methylamino)-2-(4-phenyltriazol-1-yl)purin-9-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-[6-(methylamino)-2-(4-phenyltriazol-1-yl)purin-9-yl]oxane-3,4,5-triol
PubChem CID102429610
Molecular FormulaC19H20N8O4
Molecular Weight424.42 g/mol
Exact Mass424.16
IUPAC Name(2S,3S,4R,5R)-2-[6-(methylamino)-2-(4-phenyltriazol-1-yl)purin-9-yl]oxane-3,4,5-triol
SMILESCNc1nc(-n2cc(-c3ccccc3)nn2)nc2c1ncn2[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H20N8O4/c1-20-16-13-17(26(9-21-13)18-15(30)14(29)12(28)8-31-18)23-19(22-16)27-7-11(24-25-27)10-5-3-2-4-6-10/h2-7,9,12,14-15,18,28-30H,8H2,1H3,(H,20,22,23)/t12-,14-,15+,18+/m1/s1
InChIKeyMFMDBMSPQVYXNZ-TXPWEPMLSA-N
XLogP-0.27
TPSA156.26 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.42
LogP ≤ 5-0.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

2-(hydroxymethyl)-5-[6-(methylamino)-2-(4-phenyltriazol-1-yl)purin-9-yl]oxolane-3,4-diol
CID 73242032
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(4-phenyltriazol-1-yl)-6-piperidin-1-ylpurin-9-yl]oxolane-3,4-diol
CID 102429604
(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
(1R,2R,3S,4R)-4-[2-[4-(2-chlorophenyl)triazol-1-yl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 167161221
(1R,2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-(4-pyrimidin-2-yltriazol-1-yl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
CID 118123515
2-(4-phenyltriazol-1-yl)oxane-3,4,5-triol
CID 59360691
(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)-5-[6-(ethylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 163963408
(1R,2R,4R)-4-[2-[4-(5-chlorothiophen-2-yl)triazol-1-yl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 118123395
(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
[(2R,3S,4R,5R)-5-[6-amino-2-[4-(3-hydroxyphenyl)triazol-1-yl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
CID 25158937
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)-2-[6-(methylamino)-2-(4-phenyltriazol-1-yl)purin-9-yl]oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4R,5R)-2-[6-(methylamino)-2-(4-phenyltriazol-1-yl)purin-9-yl]oxane-3,4,5-triol (CID 102429610) is (2S,3S,4R,5R)-2-[6-(methylamino)-2-(4-phenyltriazol-1-yl)purin-9-yl]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4R,5R)-2-[6-(methylamino)-2-(4-phenyltriazol-1-yl)purin-9-yl]oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4R,5R)-2-[6-(methylamino)-2-(4-phenyltriazol-1-yl)purin-9-yl]oxane-3,4,5-triol is CNc1nc(-n2cc(-c3ccccc3)nn2)nc2c1ncn2[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-2-[6-(methylamino)-2-(4-phenyltriazol-1-yl)purin-9-yl]oxane-3,4,5-triol?
The InChIKey is MFMDBMSPQVYXNZ-TXPWEPMLSA-N. The full InChI is InChI=1S/C19H20N8O4/c1-20-16-13-17(26(9-21-13)18-15(30)14(29)12(28)8-31-18)23-19(22-16)27-7-11(24-25-27)10-5-3-2-4-6-10/h2-7,9,12,14-15,18,28-30H,8H2,1H3,(H,20,22,23)/t12-,14-,15+,18+/m1/s1.
What are the key properties of (2S,3S,4R,5R)-2-[6-(methylamino)-2-(4-phenyltriazol-1-yl)purin-9-yl]oxane-3,4,5-triol?
(2S,3S,4R,5R)-2-[6-(methylamino)-2-(4-phenyltriazol-1-yl)purin-9-yl]oxane-3,4,5-triol has a molecular weight of 424.42 g/mol, XLogP of -0.27, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-[6-(methylamino)-2-(4-phenyltriazol-1-yl)purin-9-yl]oxane-3,4,5-triol is sourced from PubChem (CID 102429610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).