9-[(1R,2R,3R,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3H-purine-6-thione

C11H14N4O3S — CID 88796338

IUPAC9-[(1R,2R,3R,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3H-purine-6-thione
SMILESOC[C@@H]1C[C@@H](n2cnc3c(=S)nc[nH]c32)[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H14N4O3S/c16-2-5-1-6(9(18)8(5)17)15-4-14-7-10(15)12-3-13-11(7)19/h3-6,8-9,16-18H,1-2H2,(H,12,13,19)/t5-,6+,8+,9+/m0/s1
InChIKeyCSPPGTBBWFVGTB-HIORRCEOSA-N
MW282.33 g/mol
LogP-0.24
Rot. Bonds2

About 9-[(1R,2R,3R,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3H-purine-6-thione

9-[(1R,2R,3R,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3H-purine-6-thione (PubChem CID 88796338) has the molecular formula C11H14N4O3S and a molecular weight of 282.33 g/mol. Its IUPAC name is 9-[(1R,2R,3R,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3H-purine-6-thione.

Molecular Properties

Compound Name9-[(1R,2R,3R,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3H-purine-6-thione
PubChem CID88796338
Molecular FormulaC11H14N4O3S
Molecular Weight282.33 g/mol
Exact Mass282.08
IUPAC Name9-[(1R,2R,3R,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3H-purine-6-thione
SMILESOC[C@@H]1C[C@@H](n2cnc3c(=S)nc[nH]c32)[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H14N4O3S/c16-2-5-1-6(9(18)8(5)17)15-4-14-7-10(15)12-3-13-11(7)19/h3-6,8-9,16-18H,1-2H2,(H,12,13,19)/t5-,6+,8+,9+/m0/s1
InChIKeyCSPPGTBBWFVGTB-HIORRCEOSA-N
XLogP-0.24
TPSA107.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 5-0.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
CID 95162594
9-[5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
CID 14654356
9-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3H-purine-6-thione
CID 4257533
9-[(2R,4R)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-3H-purine-6-thione
CID 3000449
3-[3-hydroxy-4-(hydroxymethyl)cyclopentyl]-4H-triazolo[4,5-d]pyrimidine-7-thione
CID 135488752
(1R,2S,3R,5R)-3-(8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 503420
9-[(2S)-oxolan-2-yl]-3H-purine-6-thione
CID 38989191
9-[(3aR,4S,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3H-purine-6-thione
CID 51404017
disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl phosphate
CID 20765491
(1R,2S,3R,5R)-3-[2-amino-6-(methoxyamino)purin-9-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 10924939
[3,4-diacetyloxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 3990558
3-(hydroxymethyl)-5-[6-[[(3S)-pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol;dihydrochloride
CID 70340122

Frequently Asked Questions

What is the IUPAC name of 9-[(1R,2R,3R,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3H-purine-6-thione?
The IUPAC name of 9-[(1R,2R,3R,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3H-purine-6-thione (CID 88796338) is 9-[(1R,2R,3R,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3H-purine-6-thione.
What is the SMILES notation for 9-[(1R,2R,3R,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3H-purine-6-thione?
The canonical SMILES for 9-[(1R,2R,3R,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3H-purine-6-thione is OC[C@@H]1C[C@@H](n2cnc3c(=S)nc[nH]c32)[C@@H](O)[C@@H]1O.
What is the InChIKey of 9-[(1R,2R,3R,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3H-purine-6-thione?
The InChIKey is CSPPGTBBWFVGTB-HIORRCEOSA-N. The full InChI is InChI=1S/C11H14N4O3S/c16-2-5-1-6(9(18)8(5)17)15-4-14-7-10(15)12-3-13-11(7)19/h3-6,8-9,16-18H,1-2H2,(H,12,13,19)/t5-,6+,8+,9+/m0/s1.
What are the key properties of 9-[(1R,2R,3R,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3H-purine-6-thione?
9-[(1R,2R,3R,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3H-purine-6-thione has a molecular weight of 282.33 g/mol, XLogP of -0.24, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1R,2R,3R,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3H-purine-6-thione is sourced from PubChem (CID 88796338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).