3-[(1R,3R,4R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)-5-methylidenecyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one

C11H12FN5O3 — CID 156787208

IUPAC3-[(1R,3R,4R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)-5-methylidenecyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESC=C1[C@@H](n2nnc3c(=O)[nH]cnc32)C(F)[C@H](O)[C@H]1CO
InChIInChI=1S/C11H12FN5O3/c1-4-5(2-18)9(19)6(12)8(4)17-10-7(15-16-17)11(20)14-3-13-10/h3,5-6,8-9,18-19H,1-2H2,(H,13,14,20)/t5-,6?,8+,9+/m0/s1
InChIKeyNZKQDUXZTGEAFL-CUYCLNDLSA-N
MW281.25 g/mol
LogP-1.07
Rot. Bonds2

About 3-[(1R,3R,4R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)-5-methylidenecyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one

3-[(1R,3R,4R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)-5-methylidenecyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 156787208) has the molecular formula C11H12FN5O3 and a molecular weight of 281.25 g/mol. Its IUPAC name is 3-[(1R,3R,4R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)-5-methylidenecyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(1R,3R,4R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)-5-methylidenecyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID156787208
Molecular FormulaC11H12FN5O3
Molecular Weight281.25 g/mol
Exact Mass281.09
IUPAC Name3-[(1R,3R,4R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)-5-methylidenecyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESC=C1[C@@H](n2nnc3c(=O)[nH]cnc32)C(F)[C@H](O)[C@H]1CO
InChIInChI=1S/C11H12FN5O3/c1-4-5(2-18)9(19)6(12)8(4)17-10-7(15-16-17)11(20)14-3-13-10/h3,5-6,8-9,18-19H,1-2H2,(H,13,14,20)/t5-,6?,8+,9+/m0/s1
InChIKeyNZKQDUXZTGEAFL-CUYCLNDLSA-N
XLogP-1.07
TPSA116.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.25
LogP ≤ 5-1.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,3R,4R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)-5-methylidenecyclopentyl]-5H-imidazo[4,5-c]pyridin-4-one
CID 156787226
3-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136772740
3-[(1S,3R,4S)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 137198958
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
trans-(2S,5R)-3-(6-aminopurin-9-yl)-2-fluoro-5-(hydroxymethyl)-4-methylidenecyclopentan-1-ol
CID 121320951
(1R,2R,3R,5R)-3-(6-aminopurin-9-yl)-2-fluoro-5-(hydroxymethyl)-4-methylidenecyclopentan-1-ol
CID 52920495
9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
CID 136599044
9-[(2R,3R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137278946
3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135443816
2-fluoro-5-(hydroxymethyl)-4-methylidene-3-(4-methyl-5-propan-2-ylimidazol-1-yl)cyclopentan-1-ol
CID 123684408
3-[(2R,3S,4R,5R)-5-[[[(2R,3S,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 137149260

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3R,4R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)-5-methylidenecyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[(1R,3R,4R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)-5-methylidenecyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 156787208) is 3-[(1R,3R,4R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)-5-methylidenecyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[(1R,3R,4R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)-5-methylidenecyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[(1R,3R,4R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)-5-methylidenecyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one is C=C1[C@@H](n2nnc3c(=O)[nH]cnc32)C(F)[C@H](O)[C@H]1CO.
What is the InChIKey of 3-[(1R,3R,4R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)-5-methylidenecyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is NZKQDUXZTGEAFL-CUYCLNDLSA-N. The full InChI is InChI=1S/C11H12FN5O3/c1-4-5(2-18)9(19)6(12)8(4)17-10-7(15-16-17)11(20)14-3-13-10/h3,5-6,8-9,18-19H,1-2H2,(H,13,14,20)/t5-,6?,8+,9+/m0/s1.
What are the key properties of 3-[(1R,3R,4R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)-5-methylidenecyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
3-[(1R,3R,4R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)-5-methylidenecyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 281.25 g/mol, XLogP of -1.07, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3R,4R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)-5-methylidenecyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 156787208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).