3-[(1S,3R,4S)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one

C10H13N5O3 — CID 137198958

IUPAC3-[(1S,3R,4S)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]cnc2c1nnn2[C@H]1C[C@@H](CO)[C@H](O)C1
InChIInChI=1S/C10H13N5O3/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)/t5-,6-,7+/m0/s1
InChIKeyPAHMQYGYMMLQKG-LYFYHCNISA-N
MW251.25 g/mol
LogP-1.18
Rot. Bonds2

About 3-[(1S,3R,4S)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one

3-[(1S,3R,4S)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 137198958) has the molecular formula C10H13N5O3 and a molecular weight of 251.25 g/mol. Its IUPAC name is 3-[(1S,3R,4S)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(1S,3R,4S)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID137198958
Molecular FormulaC10H13N5O3
Molecular Weight251.25 g/mol
Exact Mass251.10
IUPAC Name3-[(1S,3R,4S)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]cnc2c1nnn2[C@H]1C[C@@H](CO)[C@H](O)C1
InChIInChI=1S/C10H13N5O3/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)/t5-,6-,7+/m0/s1
InChIKeyPAHMQYGYMMLQKG-LYFYHCNISA-N
XLogP-1.18
TPSA116.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 5-1.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(1R,2R,3R,4S)-2,3,4-tris(hydroxymethyl)cyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135993348
3-[[(1S,2S)-2-(hydroxymethyl)cyclopentyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136865363
3-[3-hydroxy-4-(hydroxymethyl)cyclopentyl]-4H-triazolo[4,5-d]pyrimidine-7-thione
CID 135488752
3-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136772740
3-[(1R,3R,4R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)-5-methylidenecyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 156787208
9-[(3S,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-1H-purin-6-one
CID 135511845
9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
CID 136599044
9-[4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135856505
9-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135508917
3-tert-butyl-6H-triazolo[4,5-d]pyrimidin-7-one
CID 146312179
3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135443816
9-[(2R,5S)-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one
CID 135538743

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3R,4S)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[(1S,3R,4S)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 137198958) is 3-[(1S,3R,4S)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[(1S,3R,4S)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[(1S,3R,4S)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one is O=c1[nH]cnc2c1nnn2[C@H]1C[C@@H](CO)[C@H](O)C1.
What is the InChIKey of 3-[(1S,3R,4S)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is PAHMQYGYMMLQKG-LYFYHCNISA-N. The full InChI is InChI=1S/C10H13N5O3/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)/t5-,6-,7+/m0/s1.
What are the key properties of 3-[(1S,3R,4S)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
3-[(1S,3R,4S)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 251.25 g/mol, XLogP of -1.18, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3R,4S)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 137198958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).