4-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyltriazolo[4,5-b]pyridin-5-one

C11H14N4O5 — CID 7057747

IUPAC4-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyltriazolo[4,5-b]pyridin-5-one
SMILESCn1nnc2c1ccc(=O)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H14N4O5/c1-14-5-2-3-7(17)15(10(5)12-13-14)11-9(19)8(18)6(4-16)20-11/h2-3,6,8-9,11,16,18-19H,4H2,1H3/t6-,8+,9+,11-/m0/s1
InChIKeyOBWBCADBEBHLQC-QSKNDCFUSA-N
MW282.26 g/mol
LogP-2.26
Rot. Bonds2

About 4-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyltriazolo[4,5-b]pyridin-5-one

4-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyltriazolo[4,5-b]pyridin-5-one (PubChem CID 7057747) has the molecular formula C11H14N4O5 and a molecular weight of 282.26 g/mol. Its IUPAC name is 4-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyltriazolo[4,5-b]pyridin-5-one.

Molecular Properties

Compound Name4-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyltriazolo[4,5-b]pyridin-5-one
PubChem CID7057747
Molecular FormulaC11H14N4O5
Molecular Weight282.26 g/mol
Exact Mass282.10
IUPAC Name4-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyltriazolo[4,5-b]pyridin-5-one
SMILESCn1nnc2c1ccc(=O)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H14N4O5/c1-14-5-2-3-7(17)15(10(5)12-13-14)11-9(19)8(18)6(4-16)20-11/h2-3,6,8-9,11,16,18-19H,4H2,1H3/t6-,8+,9+,11-/m0/s1
InChIKeyOBWBCADBEBHLQC-QSKNDCFUSA-N
XLogP-2.26
TPSA122.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 5-2.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H-triazolo[4,5-b]pyridin-5-one
CID 71772287
3-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 177125435
3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 131876298
2-amino-8-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpteridine-4,7-dione
CID 102404057
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methylpyrimidin-2-one
CID 129013424
3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-1H-pyrimidine-2,4-dione
CID 23268087
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one
CID 14331213
3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 10924191
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoropyrimidine-2,4-dione
CID 1817
4,6-diamino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71410161
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyltriazolo[4,5-b]pyridin-5-one?
The IUPAC name of 4-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyltriazolo[4,5-b]pyridin-5-one (CID 7057747) is 4-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyltriazolo[4,5-b]pyridin-5-one.
What is the SMILES notation for 4-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyltriazolo[4,5-b]pyridin-5-one?
The canonical SMILES for 4-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyltriazolo[4,5-b]pyridin-5-one is Cn1nnc2c1ccc(=O)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 4-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyltriazolo[4,5-b]pyridin-5-one?
The InChIKey is OBWBCADBEBHLQC-QSKNDCFUSA-N. The full InChI is InChI=1S/C11H14N4O5/c1-14-5-2-3-7(17)15(10(5)12-13-14)11-9(19)8(18)6(4-16)20-11/h2-3,6,8-9,11,16,18-19H,4H2,1H3/t6-,8+,9+,11-/m0/s1.
What are the key properties of 4-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyltriazolo[4,5-b]pyridin-5-one?
4-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyltriazolo[4,5-b]pyridin-5-one has a molecular weight of 282.26 g/mol, XLogP of -2.26, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyltriazolo[4,5-b]pyridin-5-one is sourced from PubChem (CID 7057747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).