3-[3-hydroxy-4-(hydroxymethyl)cyclopentyl]-4H-triazolo[4,5-d]pyrimidine-7-thione

C10H13N5O2S — CID 135488752

IUPAC3-[3-hydroxy-4-(hydroxymethyl)cyclopentyl]-4H-triazolo[4,5-d]pyrimidine-7-thione
SMILESOCC1CC(n2nnc3c(=S)nc[nH]c32)CC1O
InChIInChI=1S/C10H13N5O2S/c16-3-5-1-6(2-7(5)17)15-9-8(13-14-15)10(18)12-4-11-9/h4-7,16-17H,1-3H2,(H,11,12,18)
InChIKeyWWYAMCYBTTZAGJ-UHFFFAOYSA-N
MW267.31 g/mol
LogP0.19
Rot. Bonds2

About 3-[3-hydroxy-4-(hydroxymethyl)cyclopentyl]-4H-triazolo[4,5-d]pyrimidine-7-thione

3-[3-hydroxy-4-(hydroxymethyl)cyclopentyl]-4H-triazolo[4,5-d]pyrimidine-7-thione (PubChem CID 135488752) has the molecular formula C10H13N5O2S and a molecular weight of 267.31 g/mol. Its IUPAC name is 3-[3-hydroxy-4-(hydroxymethyl)cyclopentyl]-4H-triazolo[4,5-d]pyrimidine-7-thione.

Molecular Properties

Compound Name3-[3-hydroxy-4-(hydroxymethyl)cyclopentyl]-4H-triazolo[4,5-d]pyrimidine-7-thione
PubChem CID135488752
Molecular FormulaC10H13N5O2S
Molecular Weight267.31 g/mol
Exact Mass267.08
IUPAC Name3-[3-hydroxy-4-(hydroxymethyl)cyclopentyl]-4H-triazolo[4,5-d]pyrimidine-7-thione
SMILESOCC1CC(n2nnc3c(=S)nc[nH]c32)CC1O
InChIInChI=1S/C10H13N5O2S/c16-3-5-1-6(2-7(5)17)15-9-8(13-14-15)10(18)12-4-11-9/h4-7,16-17H,1-3H2,(H,11,12,18)
InChIKeyWWYAMCYBTTZAGJ-UHFFFAOYSA-N
XLogP0.19
TPSA99.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(1S,3R,4S)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 137198958
9-[(1R,2R,3R,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3H-purine-6-thione
CID 88796338
3-[(1R,2R,3R,4S)-2,3,4-tris(hydroxymethyl)cyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135993348
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-[(2R,4R)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-3H-purine-6-thione
CID 3000449
3-[[(1S,2S)-2-(hydroxymethyl)cyclopentyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136865363
9-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3H-purine-6-thione
CID 4257533
4-(4-chloro-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)cyclopentan-1-ol
CID 129302340
CID 167680665
CID 167680665
7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-4-thione
CID 23253156
5-(hydroxymethyl)cyclohexane-1,2,4-triol
CID 148585059

Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxy-4-(hydroxymethyl)cyclopentyl]-4H-triazolo[4,5-d]pyrimidine-7-thione?
The IUPAC name of 3-[3-hydroxy-4-(hydroxymethyl)cyclopentyl]-4H-triazolo[4,5-d]pyrimidine-7-thione (CID 135488752) is 3-[3-hydroxy-4-(hydroxymethyl)cyclopentyl]-4H-triazolo[4,5-d]pyrimidine-7-thione.
What is the SMILES notation for 3-[3-hydroxy-4-(hydroxymethyl)cyclopentyl]-4H-triazolo[4,5-d]pyrimidine-7-thione?
The canonical SMILES for 3-[3-hydroxy-4-(hydroxymethyl)cyclopentyl]-4H-triazolo[4,5-d]pyrimidine-7-thione is OCC1CC(n2nnc3c(=S)nc[nH]c32)CC1O.
What is the InChIKey of 3-[3-hydroxy-4-(hydroxymethyl)cyclopentyl]-4H-triazolo[4,5-d]pyrimidine-7-thione?
The InChIKey is WWYAMCYBTTZAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2S/c16-3-5-1-6(2-7(5)17)15-9-8(13-14-15)10(18)12-4-11-9/h4-7,16-17H,1-3H2,(H,11,12,18).
What are the key properties of 3-[3-hydroxy-4-(hydroxymethyl)cyclopentyl]-4H-triazolo[4,5-d]pyrimidine-7-thione?
3-[3-hydroxy-4-(hydroxymethyl)cyclopentyl]-4H-triazolo[4,5-d]pyrimidine-7-thione has a molecular weight of 267.31 g/mol, XLogP of 0.19, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-hydroxy-4-(hydroxymethyl)cyclopentyl]-4H-triazolo[4,5-d]pyrimidine-7-thione is sourced from PubChem (CID 135488752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).