6-[[9-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]sulfanyl]-2H-1,2,4-triazine-3,5-dione

C13H13N7O7S — CID 135769238

IUPAC6-[[9-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]sulfanyl]-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(Sc2nc3c(=O)[nH]cnc3n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1
InChIInChI=1S/C13H13N7O7S/c21-1-3-5(22)6(23)11(27-3)20-7-4(8(24)15-2-14-7)16-13(20)28-10-9(25)17-12(26)19-18-10/h2-3,5-6,11,21-23H,1H2,(H,14,15,24)(H2,17,19,25,26)/t3-,5+,6-,11-/m0/s1
InChIKeyYIARQZNWUTYCAO-DYJSEYNVSA-N
MW411.36 g/mol
LogP-3.35
Rot. Bonds4

About 6-[[9-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]sulfanyl]-2H-1,2,4-triazine-3,5-dione

6-[[9-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]sulfanyl]-2H-1,2,4-triazine-3,5-dione (PubChem CID 135769238) has the molecular formula C13H13N7O7S and a molecular weight of 411.36 g/mol. Its IUPAC name is 6-[[9-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]sulfanyl]-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[[9-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]sulfanyl]-2H-1,2,4-triazine-3,5-dione
PubChem CID135769238
Molecular FormulaC13H13N7O7S
Molecular Weight411.36 g/mol
Exact Mass411.06
IUPAC Name6-[[9-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]sulfanyl]-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(Sc2nc3c(=O)[nH]cnc3n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1
InChIInChI=1S/C13H13N7O7S/c21-1-3-5(22)6(23)11(27-3)20-7-4(8(24)15-2-14-7)16-13(20)28-10-9(25)17-12(26)19-18-10/h2-3,5-6,11,21-23H,1H2,(H,14,15,24)(H2,17,19,25,26)/t3-,5+,6-,11-/m0/s1
InChIKeyYIARQZNWUTYCAO-DYJSEYNVSA-N
XLogP-3.35
TPSA212.10 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500411.36
LogP ≤ 5-3.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 6-[[9-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]sulfanyl]-2H-1,2,4-triazine-3,5-dione with MolForge

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Related Compounds

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
9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(methylamino)-1H-purin-6-one
CID 135583588
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-morpholin-4-yl-1H-purin-6-one
CID 135457092
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-piperazin-1-yl-1H-purin-6-one
CID 135420339
9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-piperazin-1-yl-1H-purin-6-one
CID 135774228
9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-piperazin-1-yl-1H-purin-6-one
CID 135774232
2-[[2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]sulfanyl]acetic acid
CID 137036987
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-methoxyphenyl)-1H-purin-6-one
CID 137206115
9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135928013

Frequently Asked Questions

What is the IUPAC name of 6-[[9-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]sulfanyl]-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-[[9-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]sulfanyl]-2H-1,2,4-triazine-3,5-dione (CID 135769238) is 6-[[9-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]sulfanyl]-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[[9-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]sulfanyl]-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[[9-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]sulfanyl]-2H-1,2,4-triazine-3,5-dione is O=c1[nH]nc(Sc2nc3c(=O)[nH]cnc3n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1.
What is the InChIKey of 6-[[9-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]sulfanyl]-2H-1,2,4-triazine-3,5-dione?
The InChIKey is YIARQZNWUTYCAO-DYJSEYNVSA-N. The full InChI is InChI=1S/C13H13N7O7S/c21-1-3-5(22)6(23)11(27-3)20-7-4(8(24)15-2-14-7)16-13(20)28-10-9(25)17-12(26)19-18-10/h2-3,5-6,11,21-23H,1H2,(H,14,15,24)(H2,17,19,25,26)/t3-,5+,6-,11-/m0/s1.
What are the key properties of 6-[[9-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]sulfanyl]-2H-1,2,4-triazine-3,5-dione?
6-[[9-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]sulfanyl]-2H-1,2,4-triazine-3,5-dione has a molecular weight of 411.36 g/mol, XLogP of -3.35, 4 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[9-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]sulfanyl]-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 135769238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).