3-[(1R,2R,3R,4S)-2,3,4-tris(hydroxymethyl)cyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one

C12H17N5O4 — CID 135993348

IUPAC3-[(1R,2R,3R,4S)-2,3,4-tris(hydroxymethyl)cyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]cnc2c1nnn2[C@@H]1C[C@H](CO)[C@@H](CO)[C@H]1CO
InChIInChI=1S/C12H17N5O4/c18-2-6-1-9(8(4-20)7(6)3-19)17-11-10(15-16-17)12(21)14-5-13-11/h5-9,18-20H,1-4H2,(H,13,14,21)/t6-,7-,8-,9-/m1/s1
InChIKeyRXILKTAIGBFDRK-FNCVBFRFSA-N
MW295.30 g/mol
LogP-1.72
Rot. Bonds4

About 3-[(1R,2R,3R,4S)-2,3,4-tris(hydroxymethyl)cyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one

3-[(1R,2R,3R,4S)-2,3,4-tris(hydroxymethyl)cyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135993348) has the molecular formula C12H17N5O4 and a molecular weight of 295.30 g/mol. Its IUPAC name is 3-[(1R,2R,3R,4S)-2,3,4-tris(hydroxymethyl)cyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(1R,2R,3R,4S)-2,3,4-tris(hydroxymethyl)cyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135993348
Molecular FormulaC12H17N5O4
Molecular Weight295.30 g/mol
Exact Mass295.13
IUPAC Name3-[(1R,2R,3R,4S)-2,3,4-tris(hydroxymethyl)cyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]cnc2c1nnn2[C@@H]1C[C@H](CO)[C@@H](CO)[C@H]1CO
InChIInChI=1S/C12H17N5O4/c18-2-6-1-9(8(4-20)7(6)3-19)17-11-10(15-16-17)12(21)14-5-13-11/h5-9,18-20H,1-4H2,(H,13,14,21)/t6-,7-,8-,9-/m1/s1
InChIKeyRXILKTAIGBFDRK-FNCVBFRFSA-N
XLogP-1.72
TPSA137.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 5-1.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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
3-[[(1S,2S)-2-(hydroxymethyl)cyclopentyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136865363
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-[(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
3-[3-hydroxy-4-(hydroxymethyl)cyclopentyl]-4H-triazolo[4,5-d]pyrimidine-7-thione
CID 135488752
2-amino-9-[(1S,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1H-purin-6-one;phosphoric acid
CID 173009169
(1S,2R,3S,5S)-3-(5-amino-7-chlorotriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 131879875

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R,3R,4S)-2,3,4-tris(hydroxymethyl)cyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[(1R,2R,3R,4S)-2,3,4-tris(hydroxymethyl)cyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135993348) is 3-[(1R,2R,3R,4S)-2,3,4-tris(hydroxymethyl)cyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[(1R,2R,3R,4S)-2,3,4-tris(hydroxymethyl)cyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[(1R,2R,3R,4S)-2,3,4-tris(hydroxymethyl)cyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one is O=c1[nH]cnc2c1nnn2[C@@H]1C[C@H](CO)[C@@H](CO)[C@H]1CO.
What is the InChIKey of 3-[(1R,2R,3R,4S)-2,3,4-tris(hydroxymethyl)cyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is RXILKTAIGBFDRK-FNCVBFRFSA-N. The full InChI is InChI=1S/C12H17N5O4/c18-2-6-1-9(8(4-20)7(6)3-19)17-11-10(15-16-17)12(21)14-5-13-11/h5-9,18-20H,1-4H2,(H,13,14,21)/t6-,7-,8-,9-/m1/s1.
What are the key properties of 3-[(1R,2R,3R,4S)-2,3,4-tris(hydroxymethyl)cyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
3-[(1R,2R,3R,4S)-2,3,4-tris(hydroxymethyl)cyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 295.30 g/mol, XLogP of -1.72, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R,3R,4S)-2,3,4-tris(hydroxymethyl)cyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135993348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).