1-[[(2R,3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]tetrazole-5-carboxylic acid

C17H21N9O6 — CID 68937186

IUPAC1-[[(2R,3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]tetrazole-5-carboxylic acid
SMILESNc1nc(OC2CCCC2)nc2c1ncn2[C@@H]1O[C@H](Cn2nnnc2C(=O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H21N9O6/c18-12-9-13(21-17(20-12)31-7-3-1-2-4-7)25(6-19-9)15-11(28)10(27)8(32-15)5-26-14(16(29)30)22-23-24-26/h6-8,10-11,15,27-28H,1-5H2,(H,29,30)(H2,18,20,21)/t8-,10-,11-,15-/m1/s1
InChIKeyMJLAKTRSBSNLDR-ORXWAGORSA-N
MW447.41 g/mol
LogP-1.27
Rot. Bonds6

About 1-[[(2R,3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]tetrazole-5-carboxylic acid

1-[[(2R,3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]tetrazole-5-carboxylic acid (PubChem CID 68937186) has the molecular formula C17H21N9O6 and a molecular weight of 447.41 g/mol. Its IUPAC name is 1-[[(2R,3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]tetrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[[(2R,3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]tetrazole-5-carboxylic acid
PubChem CID68937186
Molecular FormulaC17H21N9O6
Molecular Weight447.41 g/mol
Exact Mass447.16
IUPAC Name1-[[(2R,3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]tetrazole-5-carboxylic acid
SMILESNc1nc(OC2CCCC2)nc2c1ncn2[C@@H]1O[C@H](Cn2nnnc2C(=O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H21N9O6/c18-12-9-13(21-17(20-12)31-7-3-1-2-4-7)25(6-19-9)15-11(28)10(27)8(32-15)5-26-14(16(29)30)22-23-24-26/h6-8,10-11,15,27-28H,1-5H2,(H,29,30)(H2,18,20,21)/t8-,10-,11-,15-/m1/s1
InChIKeyMJLAKTRSBSNLDR-ORXWAGORSA-N
XLogP-1.27
TPSA209.44 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.41
LogP ≤ 5-1.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 1-[[(2R,3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]tetrazole-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-(6-amino-2-cyclohexyloxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14842853
1-[(2R,3R,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-4-hydroxy-2-methyloxolan-3-yl]triazole-4-carboxylic acid
CID 68931539
(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
(3S,4R,5R)-2-(6-amino-2-cyclopentyloxypurin-9-yl)-4-ethylsulfonyl-5-methyloxolan-3-ol
CID 68933568
(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
(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
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
(3S,4R,5S)-2-[6-amino-2-(2-cyclohexylethoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874471
2-[6-amino-2-(2-cyclohexylethoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 14842857

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]tetrazole-5-carboxylic acid?
The IUPAC name of 1-[[(2R,3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]tetrazole-5-carboxylic acid (CID 68937186) is 1-[[(2R,3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]tetrazole-5-carboxylic acid.
What is the SMILES notation for 1-[[(2R,3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]tetrazole-5-carboxylic acid?
The canonical SMILES for 1-[[(2R,3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]tetrazole-5-carboxylic acid is Nc1nc(OC2CCCC2)nc2c1ncn2[C@@H]1O[C@H](Cn2nnnc2C(=O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of 1-[[(2R,3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]tetrazole-5-carboxylic acid?
The InChIKey is MJLAKTRSBSNLDR-ORXWAGORSA-N. The full InChI is InChI=1S/C17H21N9O6/c18-12-9-13(21-17(20-12)31-7-3-1-2-4-7)25(6-19-9)15-11(28)10(27)8(32-15)5-26-14(16(29)30)22-23-24-26/h6-8,10-11,15,27-28H,1-5H2,(H,29,30)(H2,18,20,21)/t8-,10-,11-,15-/m1/s1.
What are the key properties of 1-[[(2R,3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]tetrazole-5-carboxylic acid?
1-[[(2R,3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]tetrazole-5-carboxylic acid has a molecular weight of 447.41 g/mol, XLogP of -1.27, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]tetrazole-5-carboxylic acid is sourced from PubChem (CID 68937186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).