1-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]triazole-4-carboxylic acid

C17H20N8O7 — CID 69324896

IUPAC1-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2nc(N[C@@H]3CCOC3)c3ncn(C4OC(CO)C(O)C4O)c3n2)nn1
InChIInChI=1S/C17H20N8O7/c26-4-9-11(27)12(28)15(32-9)24-6-18-10-13(19-7-1-2-31-5-7)20-17(21-14(10)24)25-3-8(16(29)30)22-23-25/h3,6-7,9,11-12,15,26-28H,1-2,4-5H2,(H,29,30)(H,19,20,21)/t7-,9?,11?,12?,15?/m1/s1
InChIKeyONJUZLQNKYHZCH-FOZUGRQFSA-N
MW448.40 g/mol
LogP-2.08
Rot. Bonds6

About 1-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]triazole-4-carboxylic acid

1-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]triazole-4-carboxylic acid (PubChem CID 69324896) has the molecular formula C17H20N8O7 and a molecular weight of 448.40 g/mol. Its IUPAC name is 1-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]triazole-4-carboxylic acid
PubChem CID69324896
Molecular FormulaC17H20N8O7
Molecular Weight448.40 g/mol
Exact Mass448.15
IUPAC Name1-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2nc(N[C@@H]3CCOC3)c3ncn(C4OC(CO)C(O)C4O)c3n2)nn1
InChIInChI=1S/C17H20N8O7/c26-4-9-11(27)12(28)15(32-9)24-6-18-10-13(19-7-1-2-31-5-7)20-17(21-14(10)24)25-3-8(16(29)30)22-23-25/h3,6-7,9,11-12,15,26-28H,1-2,4-5H2,(H,29,30)(H,19,20,21)/t7-,9?,11?,12?,15?/m1/s1
InChIKeyONJUZLQNKYHZCH-FOZUGRQFSA-N
XLogP-2.08
TPSA202.79 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.40
LogP ≤ 5-2.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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Related Compounds

6-[1-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl]pyridine-3-carboxylic acid
CID 68850734
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
N-[1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl]-2-phenylacetamide
CID 91297534
(2R)-2-(hydroxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 134692763
[1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl] N-[(4-fluorophenyl)methyl]carbamate
CID 68851577
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol;prop-1-en-2-olate
CID 86590484
2-(hydroxymethyl)-5-[6-(methylamino)-2-(4-phenyltriazol-1-yl)purin-9-yl]oxolane-3,4-diol
CID 73242032
(2S,3S,4S,5R)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 6604903
2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 1547
(2R,3R,4S,5R)-2-[2,6-bis(cyclopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44585168
[3,4-diacetyloxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methyl acetate;2-(hydroxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 157488141
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-[4-(hydroxymethyl)triazol-1-yl]-6-piperidin-1-ylpurin-9-yl]oxolane-3,4-diol
CID 102429605

Frequently Asked Questions

What is the IUPAC name of 1-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]triazole-4-carboxylic acid?
The IUPAC name of 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) is 1-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]triazole-4-carboxylic acid is O=C(O)c1cn(-c2nc(N[C@@H]3CCOC3)c3ncn(C4OC(CO)C(O)C4O)c3n2)nn1.
What is the InChIKey of 1-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]triazole-4-carboxylic acid?
The InChIKey is ONJUZLQNKYHZCH-FOZUGRQFSA-N. The full InChI is InChI=1S/C17H20N8O7/c26-4-9-11(27)12(28)15(32-9)24-6-18-10-13(19-7-1-2-31-5-7)20-17(21-14(10)24)25-3-8(16(29)30)22-23-25/h3,6-7,9,11-12,15,26-28H,1-2,4-5H2,(H,29,30)(H,19,20,21)/t7-,9?,11?,12?,15?/m1/s1.
What are the key properties of 1-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]triazole-4-carboxylic acid?
1-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]triazole-4-carboxylic acid has a molecular weight of 448.40 g/mol, XLogP of -2.08, 6 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 69324896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).