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

C8H12N4O5 — CID 123436693

IUPAC4-amino-1-[(2S,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
SMILESNc1ncn([C@@]2(CO)OC[C@@H](O)[C@@H]2O)c(=O)n1
InChIInChI=1S/C8H12N4O5/c9-6-10-3-12(7(16)11-6)8(2-13)5(15)4(14)1-17-8/h3-5,13-15H,1-2H2,(H2,9,11,16)/t4-,5+,8+/m1/s1
InChIKeyABUKMBJUGADLCR-FOHZUACHSA-N
MW244.21 g/mol
LogP-3.38
Rot. Bonds2

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

4-amino-1-[(2S,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one (PubChem CID 123436693) has the molecular formula C8H12N4O5 and a molecular weight of 244.21 g/mol. Its IUPAC name is 4-amino-1-[(2S,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2S,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
PubChem CID123436693
Molecular FormulaC8H12N4O5
Molecular Weight244.21 g/mol
Exact Mass244.08
IUPAC Name4-amino-1-[(2S,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
SMILESNc1ncn([C@@]2(CO)OC[C@@H](O)[C@@H]2O)c(=O)n1
InChIInChI=1S/C8H12N4O5/c9-6-10-3-12(7(16)11-6)8(2-13)5(15)4(14)1-17-8/h3-5,13-15H,1-2H2,(H2,9,11,16)/t4-,5+,8+/m1/s1
InChIKeyABUKMBJUGADLCR-FOHZUACHSA-N
XLogP-3.38
TPSA143.72 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 5-3.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-triethylsilyloxolan-2-yl]-1,3,5-triazin-2-one
CID 175725659
4-amino-1-[(2S,3R,4S)-3-bromo-4-hydroxy-2-(hydroxymethyl)oxolan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one
CID 91330161
3-[4-amino-1-[(2S,3R,4S)-3-bromo-4-hydroxy-2-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid
CID 90755571
4-amino-1-[5-amino-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 123783828
(2S,3S,4S)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolane-3,4-diol
CID 57110025
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
4-amino-1-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]methyl]-1,3,5-triazin-2-one
CID 123521355
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,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;butanedioic acid
CID 53241413

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2S,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one?
The IUPAC name of 4-amino-1-[(2S,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one (CID 123436693) is 4-amino-1-[(2S,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one.
What is the SMILES notation for 4-amino-1-[(2S,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one?
The canonical SMILES for 4-amino-1-[(2S,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one is Nc1ncn([C@@]2(CO)OC[C@@H](O)[C@@H]2O)c(=O)n1.
What is the InChIKey of 4-amino-1-[(2S,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one?
The InChIKey is ABUKMBJUGADLCR-FOHZUACHSA-N. The full InChI is InChI=1S/C8H12N4O5/c9-6-10-3-12(7(16)11-6)8(2-13)5(15)4(14)1-17-8/h3-5,13-15H,1-2H2,(H2,9,11,16)/t4-,5+,8+/m1/s1.
What are the key properties of 4-amino-1-[(2S,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one?
4-amino-1-[(2S,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one has a molecular weight of 244.21 g/mol, XLogP of -3.38, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2S,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one is sourced from PubChem (CID 123436693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).