4-amino-5-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-triazin-6-one

C8H12N4O5 — CID 135993856

IUPAC4-amino-5-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-triazin-6-one
SMILESNc1nn[nH]c(=O)c1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C8H12N4O5/c9-7-3(8(16)11-12-10-7)6-5(15)4(14)2(1-13)17-6/h2,4-6,13-15H,1H2,(H3,9,10,11,16)/t2-,4+,5+,6+/m0/s1
InChIKeyBYLCMRZIJCIHAS-REXQBJLCSA-N
MW244.21 g/mol
LogP-3.10
Rot. Bonds2

About 4-amino-5-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-triazin-6-one

4-amino-5-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-triazin-6-one (PubChem CID 135993856) has the molecular formula C8H12N4O5 and a molecular weight of 244.21 g/mol. Its IUPAC name is 4-amino-5-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-triazin-6-one.

Molecular Properties

Compound Name4-amino-5-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-triazin-6-one
PubChem CID135993856
Molecular FormulaC8H12N4O5
Molecular Weight244.21 g/mol
Exact Mass244.08
IUPAC Name4-amino-5-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-triazin-6-one
SMILESNc1nn[nH]c(=O)c1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C8H12N4O5/c9-7-3(8(16)11-12-10-7)6-5(15)4(14)2(1-13)17-6/h2,4-6,13-15H,1H2,(H3,9,10,11,16)/t2-,4+,5+,6+/m0/s1
InChIKeyBYLCMRZIJCIHAS-REXQBJLCSA-N
XLogP-3.10
TPSA154.58 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 5-3.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-6-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,3,5-triazin-2-one
CID 135818715
5-amino-3-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dihydropyrazolo[3,4-c]pyridin-7-one
CID 135011179
tetrakis(7-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-[1,2]thiazolo[4,3-d]pyrimidin-5-one);heptahydrate
CID 139049553
6-tert-butyl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 175993283
5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,6-difluoro-3-methyl-1H-pyridin-2-one
CID 123736213
6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrazolo[3,4-d]triazin-4-one
CID 135459498
6-hydroxy-1-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 24865960
5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2H-triazol-4-ylmethyl)-1H-pyrimidine-2,4-dione
CID 123806664
(3R,4S,5R)-2-(5-amino-1H-imidazol-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67171845
5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[(4-propan-2-yltriazol-1-yl)methyl]-1H-pyrimidine-2,4-dione
CID 144823675
5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 66795639
5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethynyl-3-methyl-1H-pyrazin-2-one
CID 123980983

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-triazin-6-one?
The IUPAC name of 4-amino-5-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-triazin-6-one (CID 135993856) is 4-amino-5-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-triazin-6-one.
What is the SMILES notation for 4-amino-5-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-triazin-6-one?
The canonical SMILES for 4-amino-5-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-triazin-6-one is Nc1nn[nH]c(=O)c1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 4-amino-5-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-triazin-6-one?
The InChIKey is BYLCMRZIJCIHAS-REXQBJLCSA-N. The full InChI is InChI=1S/C8H12N4O5/c9-7-3(8(16)11-12-10-7)6-5(15)4(14)2(1-13)17-6/h2,4-6,13-15H,1H2,(H3,9,10,11,16)/t2-,4+,5+,6+/m0/s1.
What are the key properties of 4-amino-5-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-triazin-6-one?
4-amino-5-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-triazin-6-one has a molecular weight of 244.21 g/mol, XLogP of -3.10, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-triazin-6-one is sourced from PubChem (CID 135993856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).