3-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

C9H11N5O5 — CID 136772740

IUPAC3-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]cnc2c1nnn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H11N5O5/c15-1-3-5(16)6(17)9(19-3)14-7-4(12-13-14)8(18)11-2-10-7/h2-3,5-6,9,15-17H,1H2,(H,10,11,18)/t3-,5+,6-,9+/m0/s1
InChIKeyNNCMCLOTZNUFJG-FULWYAMNSA-N
MW269.22 g/mol
LogP-2.87
Rot. Bonds2

About 3-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

3-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 136772740) has the molecular formula C9H11N5O5 and a molecular weight of 269.22 g/mol. Its IUPAC name is 3-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID136772740
Molecular FormulaC9H11N5O5
Molecular Weight269.22 g/mol
Exact Mass269.08
IUPAC Name3-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]cnc2c1nnn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H11N5O5/c15-1-3-5(16)6(17)9(19-3)14-7-4(12-13-14)8(18)11-2-10-7/h2-3,5-6,9,15-17H,1H2,(H,10,11,18)/t3-,5+,6-,9+/m0/s1
InChIKeyNNCMCLOTZNUFJG-FULWYAMNSA-N
XLogP-2.87
TPSA146.38 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.22
LogP ≤ 5-2.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

9-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135885678
9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135992491
9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135928013
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;mercury
CID 175730179
copper;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;palladium
CID 136593515
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135407110
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;ethane
CID 143728569
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136663942
8-amino-9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 162785253
8-bromo-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136847037
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-hydrazinyl-1H-purin-6-one
CID 135488830
9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(methylamino)-1H-purin-6-one
CID 137161134

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 136772740) is 3-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is O=c1[nH]cnc2c1nnn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of 3-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is NNCMCLOTZNUFJG-FULWYAMNSA-N. The full InChI is InChI=1S/C9H11N5O5/c15-1-3-5(16)6(17)9(19-3)14-7-4(12-13-14)8(18)11-2-10-7/h2-3,5-6,9,15-17H,1H2,(H,10,11,18)/t3-,5+,6-,9+/m0/s1.
What are the key properties of 3-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
3-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 269.22 g/mol, XLogP of -2.87, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 136772740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).