(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-pentyl-4-sulfanyloxolan-3-ol

C14H21N5O2S — CID 167435817

IUPAC(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-pentyl-4-sulfanyloxolan-3-ol
SMILESCCCCC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](S)[C@@H]1O
InChIInChI=1S/C14H21N5O2S/c1-2-3-4-5-8-10(20)11(22)14(21-8)19-7-18-9-12(15)16-6-17-13(9)19/h6-8,10-11,14,20,22H,2-5H2,1H3,(H2,15,16,17)/t8-,10-,11-,14-/m1/s1
InChIKeyNPSAYWFNGJSCPV-IDTAVKCVSA-N
MW323.42 g/mol
LogP1.55
Rot. Bonds5

About (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-pentyl-4-sulfanyloxolan-3-ol

(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-pentyl-4-sulfanyloxolan-3-ol (PubChem CID 167435817) has the molecular formula C14H21N5O2S and a molecular weight of 323.42 g/mol. Its IUPAC name is (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-pentyl-4-sulfanyloxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-pentyl-4-sulfanyloxolan-3-ol
PubChem CID167435817
Molecular FormulaC14H21N5O2S
Molecular Weight323.42 g/mol
Exact Mass323.14
IUPAC Name(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-pentyl-4-sulfanyloxolan-3-ol
SMILESCCCCC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](S)[C@@H]1O
InChIInChI=1S/C14H21N5O2S/c1-2-3-4-5-8-10(20)11(22)14(21-8)19-7-18-9-12(15)16-6-17-13(9)19/h6-8,10-11,14,20,22H,2-5H2,1H3,(H2,15,16,17)/t8-,10-,11-,14-/m1/s1
InChIKeyNPSAYWFNGJSCPV-IDTAVKCVSA-N
XLogP1.55
TPSA99.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-pentyl-4-sulfanyloxolan-3-ol with MolForge

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Launch Full Analysis

Related Compounds

2-(6-aminopurin-9-yl)-5-ethyl-4-methyloxolan-3-ol
CID 21338241
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(octoxymethyl)oxolane-3,4-diol
CID 123825290
(2R,5R)-2-(6-aminopurin-9-yl)-5-(butoxymethyl)oxolane-3,4-diol
CID 67657535
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(bromomethyl)oxolane-3,4-diol
CID 15024543
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005
[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methyl-propylsulfanium
CID 146676973
(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-but-3-enyl-4-sulfanyloxolan-3-ol
CID 87441289
5-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxopentanoic acid
CID 91081072
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-pentyl-4-sulfanyloxolan-3-ol?
The IUPAC name of (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-pentyl-4-sulfanyloxolan-3-ol (CID 167435817) is (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-pentyl-4-sulfanyloxolan-3-ol.
What is the SMILES notation for (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-pentyl-4-sulfanyloxolan-3-ol?
The canonical SMILES for (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-pentyl-4-sulfanyloxolan-3-ol is CCCCC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](S)[C@@H]1O.
What is the InChIKey of (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-pentyl-4-sulfanyloxolan-3-ol?
The InChIKey is NPSAYWFNGJSCPV-IDTAVKCVSA-N. The full InChI is InChI=1S/C14H21N5O2S/c1-2-3-4-5-8-10(20)11(22)14(21-8)19-7-18-9-12(15)16-6-17-13(9)19/h6-8,10-11,14,20,22H,2-5H2,1H3,(H2,15,16,17)/t8-,10-,11-,14-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-pentyl-4-sulfanyloxolan-3-ol?
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-pentyl-4-sulfanyloxolan-3-ol has a molecular weight of 323.42 g/mol, XLogP of 1.55, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-pentyl-4-sulfanyloxolan-3-ol is sourced from PubChem (CID 167435817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).