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

C40H60N20O25 — CID 158812612

IUPAC4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
SMILESNc1ncn([C@@H]2O[C@H](CO)C(O)[C@@H]2O)c(=O)n1.Nc1ncn([C@@H]2O[C@H](CO)C(O)[C@@H]2O)c(=O)n1.Nc1ncn([C@@H]2O[C@H](CO)C(O)[C@@H]2O)c(=O)n1.Nc1ncn([C@@H]2O[C@H](CO)C(O)[C@@H]2O)c(=O)n1.Nc1ncn([C@@H]2O[C@H](CO)C(O)[C@@H]2O)c(=O)n1
InChIInChI=1S/5C8H12N4O5/c5*9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h5*2-6,13-15H,1H2,(H2,9,11,16)/t5*3-,4?,5+,6-/m11111/s1
InChIKeyIUWKIUDIFIXXQY-YTJOTIAGSA-N
MW1221.03 g/mol
LogP-15.84
Rot. Bonds10

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

4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one (PubChem CID 158812612) has the molecular formula C40H60N20O25 and a molecular weight of 1221.03 g/mol. Its IUPAC name is 4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
PubChem CID158812612
Molecular FormulaC40H60N20O25
Molecular Weight1221.03 g/mol
Exact Mass1220.40
IUPAC Name4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
SMILESNc1ncn([C@@H]2O[C@H](CO)C(O)[C@@H]2O)c(=O)n1.Nc1ncn([C@@H]2O[C@H](CO)C(O)[C@@H]2O)c(=O)n1.Nc1ncn([C@@H]2O[C@H](CO)C(O)[C@@H]2O)c(=O)n1.Nc1ncn([C@@H]2O[C@H](CO)C(O)[C@@H]2O)c(=O)n1.Nc1ncn([C@@H]2O[C@H](CO)C(O)[C@@H]2O)c(=O)n1
InChIInChI=1S/5C8H12N4O5/c5*9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h5*2-6,13-15H,1H2,(H2,9,11,16)/t5*3-,4?,5+,6-/m11111/s1
InChIKeyIUWKIUDIFIXXQY-YTJOTIAGSA-N
XLogP-15.84
TPSA718.60 Ų
H-Bond Donors20
H-Bond Acceptors45
Rotatable Bonds10
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001221.03
LogP ≤ 5-15.84
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1045

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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-[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,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 66944209
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
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
4-amino-1-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1,3,5-triazin-2-one
CID 77227669
[(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
[(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
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-1,3,5-triazin-2-one
CID 76973346

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one?
The IUPAC name of 4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one (CID 158812612) is 4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one is Nc1ncn([C@@H]2O[C@H](CO)C(O)[C@@H]2O)c(=O)n1.Nc1ncn([C@@H]2O[C@H](CO)C(O)[C@@H]2O)c(=O)n1.Nc1ncn([C@@H]2O[C@H](CO)C(O)[C@@H]2O)c(=O)n1.Nc1ncn([C@@H]2O[C@H](CO)C(O)[C@@H]2O)c(=O)n1.Nc1ncn([C@@H]2O[C@H](CO)C(O)[C@@H]2O)c(=O)n1.
What is the InChIKey of 4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one?
The InChIKey is IUWKIUDIFIXXQY-YTJOTIAGSA-N. The full InChI is InChI=1S/5C8H12N4O5/c5*9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h5*2-6,13-15H,1H2,(H2,9,11,16)/t5*3-,4?,5+,6-/m11111/s1.
What are the key properties of 4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one?
4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one has a molecular weight of 1221.03 g/mol, XLogP of -15.84, 10 rotatable bonds, 20 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one is sourced from PubChem (CID 158812612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).