1-[(2R,3R,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-4-hydroxy-2-methyloxolan-3-yl]triazole-4-carboxylic acid

C18H22N8O5 — CID 68931539

IUPAC1-[(2R,3R,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-4-hydroxy-2-methyloxolan-3-yl]triazole-4-carboxylic acid
SMILESC[C@H]1O[C@@H](n2cnc3c(N)nc(OC4CCCC4)nc32)[C@H](O)[C@H]1n1cc(C(=O)O)nn1
InChIInChI=1S/C18H22N8O5/c1-8-12(26-6-10(17(28)29)23-24-26)13(27)16(30-8)25-7-20-11-14(19)21-18(22-15(11)25)31-9-4-2-3-5-9/h6-9,12-13,16,27H,2-5H2,1H3,(H,28,29)(H2,19,21,22)/t8-,12+,13-,16-/m1/s1
InChIKeyKFZUJHBZGIZODY-RECPIGRYSA-N
MW430.43 g/mol
LogP0.54
Rot. Bonds5

About 1-[(2R,3R,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-4-hydroxy-2-methyloxolan-3-yl]triazole-4-carboxylic acid

1-[(2R,3R,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-4-hydroxy-2-methyloxolan-3-yl]triazole-4-carboxylic acid (PubChem CID 68931539) has the molecular formula C18H22N8O5 and a molecular weight of 430.43 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-4-hydroxy-2-methyloxolan-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-4-hydroxy-2-methyloxolan-3-yl]triazole-4-carboxylic acid
PubChem CID68931539
Molecular FormulaC18H22N8O5
Molecular Weight430.43 g/mol
Exact Mass430.17
IUPAC Name1-[(2R,3R,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-4-hydroxy-2-methyloxolan-3-yl]triazole-4-carboxylic acid
SMILESC[C@H]1O[C@@H](n2cnc3c(N)nc(OC4CCCC4)nc32)[C@H](O)[C@H]1n1cc(C(=O)O)nn1
InChIInChI=1S/C18H22N8O5/c1-8-12(26-6-10(17(28)29)23-24-26)13(27)16(30-8)25-7-20-11-14(19)21-18(22-15(11)25)31-9-4-2-3-5-9/h6-9,12-13,16,27H,2-5H2,1H3,(H,28,29)(H2,19,21,22)/t8-,12+,13-,16-/m1/s1
InChIKeyKFZUJHBZGIZODY-RECPIGRYSA-N
XLogP0.54
TPSA176.32 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.43
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Related Compounds

(2R,3S,4R,5R)-4-amino-5-(6-amino-2-cyclopentyloxypurin-9-yl)-2-methyloxolan-3-ol
CID 68931311
(2R,3R,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-4-bromo-2-methyloxolan-3-ol
CID 68933383
(3S,4R,5R)-2-(6-amino-2-cyclopentyloxypurin-9-yl)-4-ethylsulfonyl-5-methyloxolan-3-ol
CID 68933568
(2R,3R,4S,5R)-2-[6-amino-2-(4-methylcyclohexyl)oxypurin-9-yl]-5-methyloxolane-3,4-diol
CID 56670160
(2R,3R,4S,5R)-2-(6-amino-2-cyclopentyloxypurin-9-yl)-5-methyl-4-phenylmethoxyoxolan-3-ol
CID 68934015
1-[[(2R,3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]tetrazole-5-carboxylic acid
CID 68937186
2-(6-amino-2-cyclohexyloxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14842853
(2R,3R,4S,5R)-2-[6-amino-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]purin-9-yl]-5-methyloxolane-3,4-diol
CID 57393394
(2R,3R,4S,5R)-2-(6-amino-2-cyclopentyloxypurin-9-yl)-5-[(Z)-3-hydroxyprop-1-enyl]oxolane-3,4-diol
CID 68935114
(2S,3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-2-(fluoromethyl)-4-(hydroxymethyl)oxolan-3-ol
CID 24753075
S-[[(3aR,4R,6S,6aS)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] ethanethioate
CID 87627525
2-[(3aR,4R,6R,6aR)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyacetonitrile
CID 87629494

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-4-hydroxy-2-methyloxolan-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[(2R,3R,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-4-hydroxy-2-methyloxolan-3-yl]triazole-4-carboxylic acid (CID 68931539) is 1-[(2R,3R,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-4-hydroxy-2-methyloxolan-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2R,3R,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-4-hydroxy-2-methyloxolan-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[(2R,3R,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-4-hydroxy-2-methyloxolan-3-yl]triazole-4-carboxylic acid is C[C@H]1O[C@@H](n2cnc3c(N)nc(OC4CCCC4)nc32)[C@H](O)[C@H]1n1cc(C(=O)O)nn1.
What is the InChIKey of 1-[(2R,3R,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-4-hydroxy-2-methyloxolan-3-yl]triazole-4-carboxylic acid?
The InChIKey is KFZUJHBZGIZODY-RECPIGRYSA-N. The full InChI is InChI=1S/C18H22N8O5/c1-8-12(26-6-10(17(28)29)23-24-26)13(27)16(30-8)25-7-20-11-14(19)21-18(22-15(11)25)31-9-4-2-3-5-9/h6-9,12-13,16,27H,2-5H2,1H3,(H,28,29)(H2,19,21,22)/t8-,12+,13-,16-/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-4-hydroxy-2-methyloxolan-3-yl]triazole-4-carboxylic acid?
1-[(2R,3R,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-4-hydroxy-2-methyloxolan-3-yl]triazole-4-carboxylic acid has a molecular weight of 430.43 g/mol, XLogP of 0.54, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-4-hydroxy-2-methyloxolan-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 68931539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).