5-methyl-3-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

C10H14N4O5 — CID 135471380

IUPAC5-methyl-3-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCc1cc(=O)[nH]c2nnc([C@@H](O)[C@H](O)[C@H](O)CO)n12
InChIInChI=1S/C10H14N4O5/c1-4-2-6(17)11-10-13-12-9(14(4)10)8(19)7(18)5(16)3-15/h2,5,7-8,15-16,18-19H,3H2,1H3,(H,11,13,17)/t5-,7-,8+/m1/s1
InChIKeyMHUBOYWEPFKIGG-NJUXHZRNSA-N
MW270.25 g/mol
LogP-2.53
Rot. Bonds4

About 5-methyl-3-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

5-methyl-3-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 135471380) has the molecular formula C10H14N4O5 and a molecular weight of 270.25 g/mol. Its IUPAC name is 5-methyl-3-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-methyl-3-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
PubChem CID135471380
Molecular FormulaC10H14N4O5
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name5-methyl-3-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCc1cc(=O)[nH]c2nnc([C@@H](O)[C@H](O)[C@H](O)CO)n12
InChIInChI=1S/C10H14N4O5/c1-4-2-6(17)11-10-13-12-9(14(4)10)8(19)7(18)5(16)3-15/h2,5,7-8,15-16,18-19H,3H2,1H3,(H,11,13,17)/t5-,7-,8+/m1/s1
InChIKeyMHUBOYWEPFKIGG-NJUXHZRNSA-N
XLogP-2.53
TPSA143.97 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 5-2.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (2R)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]butanoate
CID 136890970
N-(2,4-dimethylphenyl)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 135954256
3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 136890971
1-[(E,3S)-3,4-dihydroxybut-1-enyl]-6-methylpyrimidine-2,4-dione
CID 101467413
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 135954271
5-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one;7-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one
CID 135953240
(2R,3R)-1-(4-benzyl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)butane-1,2,3,4-tetrol
CID 139229651
3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one;3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-7-methyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one
CID 135953239
1-[5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethanone
CID 10751916
1-[5-[(1R,2R,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethanone
CID 10633205
3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 135954253
ethyl (2R)-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]butanoate
CID 136890981

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The IUPAC name of 5-methyl-3-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 135471380) is 5-methyl-3-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.
What is the SMILES notation for 5-methyl-3-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The canonical SMILES for 5-methyl-3-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is Cc1cc(=O)[nH]c2nnc([C@@H](O)[C@H](O)[C@H](O)CO)n12.
What is the InChIKey of 5-methyl-3-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The InChIKey is MHUBOYWEPFKIGG-NJUXHZRNSA-N. The full InChI is InChI=1S/C10H14N4O5/c1-4-2-6(17)11-10-13-12-9(14(4)10)8(19)7(18)5(16)3-15/h2,5,7-8,15-16,18-19H,3H2,1H3,(H,11,13,17)/t5-,7-,8+/m1/s1.
What are the key properties of 5-methyl-3-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
5-methyl-3-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one has a molecular weight of 270.25 g/mol, XLogP of -2.53, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 135471380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).