2-(hydroxymethyl)-5-[6-(methylamino)-2-(4-phenyltriazol-1-yl)purin-9-yl]oxolane-3,4-diol

C19H20N8O4 — CID 73242032

IUPAC2-(hydroxymethyl)-5-[6-(methylamino)-2-(4-phenyltriazol-1-yl)purin-9-yl]oxolane-3,4-diol
SMILESCNc1nc(-n2cc(-c3ccccc3)nn2)nc2c1ncn2C1OC(CO)C(O)C1O
InChIInChI=1S/C19H20N8O4/c1-20-16-13-17(26(9-21-13)18-15(30)14(29)12(8-28)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)
InChIKeyOWSGIKNSPZUJAA-UHFFFAOYSA-N
MW424.42 g/mol
LogP-0.27
Rot. Bonds5

About 2-(hydroxymethyl)-5-[6-(methylamino)-2-(4-phenyltriazol-1-yl)purin-9-yl]oxolane-3,4-diol

2-(hydroxymethyl)-5-[6-(methylamino)-2-(4-phenyltriazol-1-yl)purin-9-yl]oxolane-3,4-diol (PubChem CID 73242032) has the molecular formula C19H20N8O4 and a molecular weight of 424.42 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-[6-(methylamino)-2-(4-phenyltriazol-1-yl)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-[6-(methylamino)-2-(4-phenyltriazol-1-yl)purin-9-yl]oxolane-3,4-diol
PubChem CID73242032
Molecular FormulaC19H20N8O4
Molecular Weight424.42 g/mol
Exact Mass424.16
IUPAC Name2-(hydroxymethyl)-5-[6-(methylamino)-2-(4-phenyltriazol-1-yl)purin-9-yl]oxolane-3,4-diol
SMILESCNc1nc(-n2cc(-c3ccccc3)nn2)nc2c1ncn2C1OC(CO)C(O)C1O
InChIInChI=1S/C19H20N8O4/c1-20-16-13-17(26(9-21-13)18-15(30)14(29)12(8-28)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)
InChIKeyOWSGIKNSPZUJAA-UHFFFAOYSA-N
XLogP-0.27
TPSA156.26 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
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

(2S,3S,4R,5R)-2-[6-(methylamino)-2-(4-phenyltriazol-1-yl)purin-9-yl]oxane-3,4,5-triol
CID 102429610
(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,3R,4S,5R)-2-[2,6-bis(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121008398
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[4-(4-methylphenyl)triazol-1-yl]purin-9-yl]oxolane-3,4-diol
CID 46209806
ethyl 1-[6-(benzylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate
CID 11978420
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]oxolane-3,4-diol
CID 169201674
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 5284425
4-chloro-N-[1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(methylamino)purin-2-yl]pyrazol-4-yl]benzamide
CID 90722972
(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
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
(2R,3R,4S,5R)-2-(2,6-diphenylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11058553
(2R,3S,5R)-2-[6-(benzylamino)-2-methoxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59801631

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-[6-(methylamino)-2-(4-phenyltriazol-1-yl)purin-9-yl]oxolane-3,4-diol?
The IUPAC name of 2-(hydroxymethyl)-5-[6-(methylamino)-2-(4-phenyltriazol-1-yl)purin-9-yl]oxolane-3,4-diol (CID 73242032) is 2-(hydroxymethyl)-5-[6-(methylamino)-2-(4-phenyltriazol-1-yl)purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for 2-(hydroxymethyl)-5-[6-(methylamino)-2-(4-phenyltriazol-1-yl)purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for 2-(hydroxymethyl)-5-[6-(methylamino)-2-(4-phenyltriazol-1-yl)purin-9-yl]oxolane-3,4-diol is CNc1nc(-n2cc(-c3ccccc3)nn2)nc2c1ncn2C1OC(CO)C(O)C1O.
What is the InChIKey of 2-(hydroxymethyl)-5-[6-(methylamino)-2-(4-phenyltriazol-1-yl)purin-9-yl]oxolane-3,4-diol?
The InChIKey is OWSGIKNSPZUJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N8O4/c1-20-16-13-17(26(9-21-13)18-15(30)14(29)12(8-28)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).
What are the key properties of 2-(hydroxymethyl)-5-[6-(methylamino)-2-(4-phenyltriazol-1-yl)purin-9-yl]oxolane-3,4-diol?
2-(hydroxymethyl)-5-[6-(methylamino)-2-(4-phenyltriazol-1-yl)purin-9-yl]oxolane-3,4-diol has a molecular weight of 424.42 g/mol, XLogP of -0.27, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-[6-(methylamino)-2-(4-phenyltriazol-1-yl)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 73242032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).