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

C8H12N4O5 — CID 135818715

IUPAC4-amino-6-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,3,5-triazin-2-one
SMILESNc1nc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[nH]c(=O)n1
InChIInChI=1S/C8H12N4O5/c9-7-10-6(11-8(16)12-7)5-4(15)3(14)2(1-13)17-5/h2-5,13-15H,1H2,(H3,9,10,11,12,16)/t2-,3-,4-,5-/m1/s1
InChIKeyDBZHPNCRUDIYTE-TXICZTDVSA-N
MW244.21 g/mol
LogP-3.10
Rot. Bonds2

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

4-amino-6-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,3,5-triazin-2-one (PubChem CID 135818715) has the molecular formula C8H12N4O5 and a molecular weight of 244.21 g/mol. Its IUPAC name is 4-amino-6-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4-amino-6-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,3,5-triazin-2-one
PubChem CID135818715
Molecular FormulaC8H12N4O5
Molecular Weight244.21 g/mol
Exact Mass244.08
IUPAC Name4-amino-6-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,3,5-triazin-2-one
SMILESNc1nc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[nH]c(=O)n1
InChIInChI=1S/C8H12N4O5/c9-7-10-6(11-8(16)12-7)5-4(15)3(14)2(1-13)17-5/h2-5,13-15H,1H2,(H3,9,10,11,12,16)/t2-,3-,4-,5-/m1/s1
InChIKeyDBZHPNCRUDIYTE-TXICZTDVSA-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

(3R,4S,5R)-2-(5-amino-1H-imidazol-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67171845
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
2-amino-8-[(2R,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,7-dihydropurine-6-thione
CID 22865606
8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,7-dihydropurin-6-one
CID 173317986
(3R,4R,5R)-2-(2,6-diaminopyrimidin-4-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 56631883
4-amino-5-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-triazin-6-one
CID 135993856
(2S,3R,4R,5S,6R)-2-(6-chloro-1H-benzimidazol-2-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 72724264
4-amino-N-benzyl-2-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazole-5-carboxamide
CID 7230651
5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-1H-pyrimidin-2-one
CID 118005028
(2S,3R,4R,5S,6R)-2-(6-fluoro-1H-benzimidazol-2-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 72724263
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-iodo-1H-benzimidazol-2-yl)oxolane-3,4-diol
CID 10904882
5-amino-3-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dihydropyrazolo[3,4-c]pyridin-7-one
CID 135011179

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,3,5-triazin-2-one?
The IUPAC name of 4-amino-6-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,3,5-triazin-2-one (CID 135818715) is 4-amino-6-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 4-amino-6-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,3,5-triazin-2-one?
The canonical SMILES for 4-amino-6-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,3,5-triazin-2-one is Nc1nc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[nH]c(=O)n1.
What is the InChIKey of 4-amino-6-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,3,5-triazin-2-one?
The InChIKey is DBZHPNCRUDIYTE-TXICZTDVSA-N. The full InChI is InChI=1S/C8H12N4O5/c9-7-10-6(11-8(16)12-7)5-4(15)3(14)2(1-13)17-5/h2-5,13-15H,1H2,(H3,9,10,11,12,16)/t2-,3-,4-,5-/m1/s1.
What are the key properties of 4-amino-6-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,3,5-triazin-2-one?
4-amino-6-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,3,5-triazin-2-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-6-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 135818715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).