[3-[6-amino-8-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]ethylamino]purin-9-yl]cyclopentyl]methanol

C20H27N7O2S — CID 142117976

IUPAC[3-[6-amino-8-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]ethylamino]purin-9-yl]cyclopentyl]methanol
SMILESC=S(N)(=O)c1ccc(CCNc2nc3c(N)ncnc3n2C2CCC(CO)C2)cc1
InChIInChI=1S/C20H27N7O2S/c1-30(22,29)16-6-3-13(4-7-16)8-9-23-20-26-17-18(21)24-12-25-19(17)27(20)15-5-2-14(10-15)11-28/h3-4,6-7,12,14-15,28H,1-2,5,8-11H2,(H2,22,29)(H,23,26)(H2,21,24,25)
InChIKeyLWBYLYGUEDBYRH-UHFFFAOYSA-N
MW429.55 g/mol
LogP1.35
Rot. Bonds7

About [3-[6-amino-8-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]ethylamino]purin-9-yl]cyclopentyl]methanol

[3-[6-amino-8-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]ethylamino]purin-9-yl]cyclopentyl]methanol (PubChem CID 142117976) has the molecular formula C20H27N7O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is [3-[6-amino-8-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]ethylamino]purin-9-yl]cyclopentyl]methanol.

Molecular Properties

Compound Name[3-[6-amino-8-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]ethylamino]purin-9-yl]cyclopentyl]methanol
PubChem CID142117976
Molecular FormulaC20H27N7O2S
Molecular Weight429.55 g/mol
Exact Mass429.19
IUPAC Name[3-[6-amino-8-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]ethylamino]purin-9-yl]cyclopentyl]methanol
SMILESC=S(N)(=O)c1ccc(CCNc2nc3c(N)ncnc3n2C2CCC(CO)C2)cc1
InChIInChI=1S/C20H27N7O2S/c1-30(22,29)16-6-3-13(4-7-16)8-9-23-20-26-17-18(21)24-12-25-19(17)27(20)15-5-2-14(10-15)11-28/h3-4,6-7,12,14-15,28H,1-2,5,8-11H2,(H2,22,29)(H,23,26)(H2,21,24,25)
InChIKeyLWBYLYGUEDBYRH-UHFFFAOYSA-N
XLogP1.35
TPSA144.97 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [3-[6-amino-8-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]ethylamino]purin-9-yl]cyclopentyl]methanol with MolForge

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Related Compounds

8-N-[2-(4-aminophenyl)ethyl]-9-(3-methylcyclopentyl)purine-6,8-diamine;formaldehyde
CID 142808605
(2R,3R,4S,5R)-2-[6-amino-8-[2-[4-(aminomethyl)phenyl]ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 151710645
2-[6-amino-8-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 4599830
(1R,2R,3R)-1-[6-amino-8-[2-(4-hydroxyphenyl)ethylamino]purin-9-yl]-3-[(2R)-2-hydroxy-1-methylcyclopropyl]propane-1,2,3-triol
CID 142117985
(2R,3R,4S,5R)-2-[6-amino-8-(2-aminoethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 15217086
methanamine;[6-[8-(2-phenylethylamino)purin-9-yl]oxan-3-yl]methanol
CID 142117944
(2R,3R,4S,5R)-2-[6-amino-8-[(4-methylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 118737955
N'-[[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]-N-(2-phenylethyl)propane-1,3-diamine
CID 167461823
(2R,3R,4S,5R)-2-[6-amino-8-(2-phenoxyethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59034992
[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]methanol
CID 175935264
(2R,3R,4S,5R)-2-[6-amino-8-(ethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10403118
4-[2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 2960398

Frequently Asked Questions

What is the IUPAC name of [3-[6-amino-8-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]ethylamino]purin-9-yl]cyclopentyl]methanol?
The IUPAC name of [3-[6-amino-8-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]ethylamino]purin-9-yl]cyclopentyl]methanol (CID 142117976) is [3-[6-amino-8-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]ethylamino]purin-9-yl]cyclopentyl]methanol.
What is the SMILES notation for [3-[6-amino-8-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]ethylamino]purin-9-yl]cyclopentyl]methanol?
The canonical SMILES for [3-[6-amino-8-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]ethylamino]purin-9-yl]cyclopentyl]methanol is C=S(N)(=O)c1ccc(CCNc2nc3c(N)ncnc3n2C2CCC(CO)C2)cc1.
What is the InChIKey of [3-[6-amino-8-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]ethylamino]purin-9-yl]cyclopentyl]methanol?
The InChIKey is LWBYLYGUEDBYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O2S/c1-30(22,29)16-6-3-13(4-7-16)8-9-23-20-26-17-18(21)24-12-25-19(17)27(20)15-5-2-14(10-15)11-28/h3-4,6-7,12,14-15,28H,1-2,5,8-11H2,(H2,22,29)(H,23,26)(H2,21,24,25).
What are the key properties of [3-[6-amino-8-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]ethylamino]purin-9-yl]cyclopentyl]methanol?
[3-[6-amino-8-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]ethylamino]purin-9-yl]cyclopentyl]methanol has a molecular weight of 429.55 g/mol, XLogP of 1.35, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-amino-8-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]ethylamino]purin-9-yl]cyclopentyl]methanol is sourced from PubChem (CID 142117976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).