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

C8H13N5O5 — CID 123783828

IUPAC4-amino-1-[5-amino-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
SMILESNc1ncn(C2OC(N)(CO)C(O)C2O)c(=O)n1
InChIInChI=1S/C8H13N5O5/c9-6-11-2-13(7(17)12-6)5-3(15)4(16)8(10,1-14)18-5/h2-5,14-16H,1,10H2,(H2,9,12,17)
InChIKeyCAUBNJKGSLMKQF-UHFFFAOYSA-N
MW259.22 g/mol
LogP-3.88
Rot. Bonds2

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

4-amino-1-[5-amino-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one (PubChem CID 123783828) has the molecular formula C8H13N5O5 and a molecular weight of 259.22 g/mol. Its IUPAC name is 4-amino-1-[5-amino-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4-amino-1-[5-amino-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
PubChem CID123783828
Molecular FormulaC8H13N5O5
Molecular Weight259.22 g/mol
Exact Mass259.09
IUPAC Name4-amino-1-[5-amino-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
SMILESNc1ncn(C2OC(N)(CO)C(O)C2O)c(=O)n1
InChIInChI=1S/C8H13N5O5/c9-6-11-2-13(7(17)12-6)5-3(15)4(16)8(10,1-14)18-5/h2-5,14-16H,1,10H2,(H2,9,12,17)
InChIKeyCAUBNJKGSLMKQF-UHFFFAOYSA-N
XLogP-3.88
TPSA169.74 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 5-3.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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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,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)-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
4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-5-methyl-2H-furan-2-yl]-1,3,5-triazin-2-one
CID 147431040
[(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

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[5-amino-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one?
The IUPAC name of 4-amino-1-[5-amino-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one (CID 123783828) is 4-amino-1-[5-amino-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one.
What is the SMILES notation for 4-amino-1-[5-amino-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one?
The canonical SMILES for 4-amino-1-[5-amino-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one is Nc1ncn(C2OC(N)(CO)C(O)C2O)c(=O)n1.
What is the InChIKey of 4-amino-1-[5-amino-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one?
The InChIKey is CAUBNJKGSLMKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O5/c9-6-11-2-13(7(17)12-6)5-3(15)4(16)8(10,1-14)18-5/h2-5,14-16H,1,10H2,(H2,9,12,17).
What are the key properties of 4-amino-1-[5-amino-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one?
4-amino-1-[5-amino-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one has a molecular weight of 259.22 g/mol, XLogP of -3.88, 2 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[5-amino-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one is sourced from PubChem (CID 123783828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).