(3S,4R,5R)-2-(6-amino-2-cyclopentyloxypurin-9-yl)-4-ethylsulfonyl-5-methyloxolan-3-ol

C17H25N5O5S — CID 68933568

IUPAC(3S,4R,5R)-2-(6-amino-2-cyclopentyloxypurin-9-yl)-4-ethylsulfonyl-5-methyloxolan-3-ol
SMILESCCS(=O)(=O)[C@H]1[C@@H](C)OC(n2cnc3c(N)nc(OC4CCCC4)nc32)[C@@H]1O
InChIInChI=1S/C17H25N5O5S/c1-3-28(24,25)13-9(2)26-16(12(13)23)22-8-19-11-14(18)20-17(21-15(11)22)27-10-6-4-5-7-10/h8-10,12-13,16,23H,3-7H2,1-2H3,(H2,18,20,21)/t9-,12-,13+,16?/m1/s1
InChIKeyJXJCBEJIQIQOKI-DZJXOQQYSA-N
MW411.48 g/mol
LogP0.81
Rot. Bonds5

About (3S,4R,5R)-2-(6-amino-2-cyclopentyloxypurin-9-yl)-4-ethylsulfonyl-5-methyloxolan-3-ol

(3S,4R,5R)-2-(6-amino-2-cyclopentyloxypurin-9-yl)-4-ethylsulfonyl-5-methyloxolan-3-ol (PubChem CID 68933568) has the molecular formula C17H25N5O5S and a molecular weight of 411.48 g/mol. Its IUPAC name is (3S,4R,5R)-2-(6-amino-2-cyclopentyloxypurin-9-yl)-4-ethylsulfonyl-5-methyloxolan-3-ol.

Molecular Properties

Compound Name(3S,4R,5R)-2-(6-amino-2-cyclopentyloxypurin-9-yl)-4-ethylsulfonyl-5-methyloxolan-3-ol
PubChem CID68933568
Molecular FormulaC17H25N5O5S
Molecular Weight411.48 g/mol
Exact Mass411.16
IUPAC Name(3S,4R,5R)-2-(6-amino-2-cyclopentyloxypurin-9-yl)-4-ethylsulfonyl-5-methyloxolan-3-ol
SMILESCCS(=O)(=O)[C@H]1[C@@H](C)OC(n2cnc3c(N)nc(OC4CCCC4)nc32)[C@@H]1O
InChIInChI=1S/C17H25N5O5S/c1-3-28(24,25)13-9(2)26-16(12(13)23)22-8-19-11-14(18)20-17(21-15(11)22)27-10-6-4-5-7-10/h8-10,12-13,16,23H,3-7H2,1-2H3,(H2,18,20,21)/t9-,12-,13+,16?/m1/s1
InChIKeyJXJCBEJIQIQOKI-DZJXOQQYSA-N
XLogP0.81
TPSA142.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3S,4R,5R)-2-(6-amino-2-cyclopentyloxypurin-9-yl)-4-ethylsulfonyl-5-methyloxolan-3-ol with MolForge

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Launch Full Analysis

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
(2R,3R,4S,5R)-2-[6-amino-2-(4-methylcyclohexyl)oxypurin-9-yl]-5-methyloxolane-3,4-diol
CID 56670160
2-(6-amino-2-cyclohexyloxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14842853
(2R,3R,4S,5R)-2-(6-amino-2-cyclopentyloxypurin-9-yl)-5-methyl-4-phenylmethoxyoxolan-3-ol
CID 68934015
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
(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
(2S,3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-2-(fluoromethyl)-4-(hydroxymethyl)oxolan-3-ol
CID 24753075
1-[[(2R,3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]tetrazole-5-carboxylic acid
CID 68937186
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 (3S,4R,5R)-2-(6-amino-2-cyclopentyloxypurin-9-yl)-4-ethylsulfonyl-5-methyloxolan-3-ol?
The IUPAC name of (3S,4R,5R)-2-(6-amino-2-cyclopentyloxypurin-9-yl)-4-ethylsulfonyl-5-methyloxolan-3-ol (CID 68933568) is (3S,4R,5R)-2-(6-amino-2-cyclopentyloxypurin-9-yl)-4-ethylsulfonyl-5-methyloxolan-3-ol.
What is the SMILES notation for (3S,4R,5R)-2-(6-amino-2-cyclopentyloxypurin-9-yl)-4-ethylsulfonyl-5-methyloxolan-3-ol?
The canonical SMILES for (3S,4R,5R)-2-(6-amino-2-cyclopentyloxypurin-9-yl)-4-ethylsulfonyl-5-methyloxolan-3-ol is CCS(=O)(=O)[C@H]1[C@@H](C)OC(n2cnc3c(N)nc(OC4CCCC4)nc32)[C@@H]1O.
What is the InChIKey of (3S,4R,5R)-2-(6-amino-2-cyclopentyloxypurin-9-yl)-4-ethylsulfonyl-5-methyloxolan-3-ol?
The InChIKey is JXJCBEJIQIQOKI-DZJXOQQYSA-N. The full InChI is InChI=1S/C17H25N5O5S/c1-3-28(24,25)13-9(2)26-16(12(13)23)22-8-19-11-14(18)20-17(21-15(11)22)27-10-6-4-5-7-10/h8-10,12-13,16,23H,3-7H2,1-2H3,(H2,18,20,21)/t9-,12-,13+,16?/m1/s1.
What are the key properties of (3S,4R,5R)-2-(6-amino-2-cyclopentyloxypurin-9-yl)-4-ethylsulfonyl-5-methyloxolan-3-ol?
(3S,4R,5R)-2-(6-amino-2-cyclopentyloxypurin-9-yl)-4-ethylsulfonyl-5-methyloxolan-3-ol has a molecular weight of 411.48 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-2-(6-amino-2-cyclopentyloxypurin-9-yl)-4-ethylsulfonyl-5-methyloxolan-3-ol is sourced from PubChem (CID 68933568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).