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

C13H20N4O9 — CID 169433688

IUPAC4-amino-1-[(2R,3R,4S,5R)-5-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,3,5-triazin-2-one
SMILESNc1ncn([C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C13H20N4O9/c14-12-15-3-17(13(23)16-12)10-8(21)7(20)5(25-10)2-24-11-9(22)6(19)4(1-18)26-11/h3-11,18-22H,1-2H2,(H2,14,16,23)/t4-,5-,6-,7-,8-,9-,10-,11-/m1/s1
InChIKeyFGWYKUOEKZZTGK-NQWGPCKQSA-N
MW376.32 g/mol
LogP-4.70
Rot. Bonds5

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

4-amino-1-[(2R,3R,4S,5R)-5-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,3,5-triazin-2-one (PubChem CID 169433688) has the molecular formula C13H20N4O9 and a molecular weight of 376.32 g/mol. Its IUPAC name is 4-amino-1-[(2R,3R,4S,5R)-5-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3R,4S,5R)-5-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,3,5-triazin-2-one
PubChem CID169433688
Molecular FormulaC13H20N4O9
Molecular Weight376.32 g/mol
Exact Mass376.12
IUPAC Name4-amino-1-[(2R,3R,4S,5R)-5-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,3,5-triazin-2-one
SMILESNc1ncn([C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C13H20N4O9/c14-12-15-3-17(13(23)16-12)10-8(21)7(20)5(25-10)2-24-11-9(22)6(19)4(1-18)26-11/h3-11,18-22H,1-2H2,(H2,14,16,23)/t4-,5-,6-,7-,8-,9-,10-,11-/m1/s1
InChIKeyFGWYKUOEKZZTGK-NQWGPCKQSA-N
XLogP-4.70
TPSA202.64 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500376.32
LogP ≤ 5-4.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze 4-amino-1-[(2R,3R,4S,5R)-5-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,3,5-triazin-2-one with MolForge

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Related Compounds

4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 67397647
4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 158812612
4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 1805
4-(15N)azanyl-1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-(1,3,5-15N3)1,3,5-triazin-2-one
CID 57369194
4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;hydrochloride
CID 174941863
4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;molecular nitrogen
CID 141254642
4-amino-1-[(2R,3R,4S,5R)-5-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
CID 54390612
[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 21122981
[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen sulfite
CID 22824234
4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 66944209
4-amino-1-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1,3,5-triazin-2-one
CID 77227669
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;benzoic acid
CID 175594852

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3R,4S,5R)-5-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,3,5-triazin-2-one?
The IUPAC name of 4-amino-1-[(2R,3R,4S,5R)-5-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,3,5-triazin-2-one (CID 169433688) is 4-amino-1-[(2R,3R,4S,5R)-5-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,3,5-triazin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3R,4S,5R)-5-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,3,5-triazin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3R,4S,5R)-5-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,3,5-triazin-2-one is Nc1ncn([C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)n1.
What is the InChIKey of 4-amino-1-[(2R,3R,4S,5R)-5-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,3,5-triazin-2-one?
The InChIKey is FGWYKUOEKZZTGK-NQWGPCKQSA-N. The full InChI is InChI=1S/C13H20N4O9/c14-12-15-3-17(13(23)16-12)10-8(21)7(20)5(25-10)2-24-11-9(22)6(19)4(1-18)26-11/h3-11,18-22H,1-2H2,(H2,14,16,23)/t4-,5-,6-,7-,8-,9-,10-,11-/m1/s1.
What are the key properties of 4-amino-1-[(2R,3R,4S,5R)-5-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,3,5-triazin-2-one?
4-amino-1-[(2R,3R,4S,5R)-5-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,3,5-triazin-2-one has a molecular weight of 376.32 g/mol, XLogP of -4.70, 5 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3R,4S,5R)-5-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,3,5-triazin-2-one is sourced from PubChem (CID 169433688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).