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

C9H12N4O4 — CID 147431040

IUPAC4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-5-methyl-2H-furan-2-yl]-1,3,5-triazin-2-one
SMILESC[C@]1(CO)O[C@@H](n2cnc(N)nc2=O)C=C1O
InChIInChI=1S/C9H12N4O4/c1-9(3-14)5(15)2-6(17-9)13-4-11-7(10)12-8(13)16/h2,4,6,14-15H,3H2,1H3,(H2,10,12,16)/t6-,9-/m1/s1
InChIKeyDUILUVVRPFICOR-HZGVNTEJSA-N
MW240.22 g/mol
LogP-1.06
Rot. Bonds2

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

4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-5-methyl-2H-furan-2-yl]-1,3,5-triazin-2-one (PubChem CID 147431040) has the molecular formula C9H12N4O4 and a molecular weight of 240.22 g/mol. Its IUPAC name is 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-5-methyl-2H-furan-2-yl]-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-5-methyl-2H-furan-2-yl]-1,3,5-triazin-2-one
PubChem CID147431040
Molecular FormulaC9H12N4O4
Molecular Weight240.22 g/mol
Exact Mass240.09
IUPAC Name4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-5-methyl-2H-furan-2-yl]-1,3,5-triazin-2-one
SMILESC[C@]1(CO)O[C@@H](n2cnc(N)nc2=O)C=C1O
InChIInChI=1S/C9H12N4O4/c1-9(3-14)5(15)2-6(17-9)13-4-11-7(10)12-8(13)16/h2,4,6,14-15H,3H2,1H3,(H2,10,12,16)/t6-,9-/m1/s1
InChIKeyDUILUVVRPFICOR-HZGVNTEJSA-N
XLogP-1.06
TPSA123.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 5-1.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-1-[5-amino-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 123783828
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-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 67397647
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-[(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-[(4R,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-1,3,5-triazin-2-one
CID 59188005
4-amino-1-[(4S,5R)-5-ethyl-4-methyloxolan-2-yl]-1,3,5-triazin-2-one
CID 59475669
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-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1,3,5-triazin-2-one
CID 77227669
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-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-5-methyl-2H-furan-2-yl]-1,3,5-triazin-2-one?
The IUPAC name of 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-5-methyl-2H-furan-2-yl]-1,3,5-triazin-2-one (CID 147431040) is 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-5-methyl-2H-furan-2-yl]-1,3,5-triazin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-5-methyl-2H-furan-2-yl]-1,3,5-triazin-2-one?
The canonical SMILES for 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-5-methyl-2H-furan-2-yl]-1,3,5-triazin-2-one is C[C@]1(CO)O[C@@H](n2cnc(N)nc2=O)C=C1O.
What is the InChIKey of 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-5-methyl-2H-furan-2-yl]-1,3,5-triazin-2-one?
The InChIKey is DUILUVVRPFICOR-HZGVNTEJSA-N. The full InChI is InChI=1S/C9H12N4O4/c1-9(3-14)5(15)2-6(17-9)13-4-11-7(10)12-8(13)16/h2,4,6,14-15H,3H2,1H3,(H2,10,12,16)/t6-,9-/m1/s1.
What are the key properties of 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-5-methyl-2H-furan-2-yl]-1,3,5-triazin-2-one?
4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-5-methyl-2H-furan-2-yl]-1,3,5-triazin-2-one has a molecular weight of 240.22 g/mol, XLogP of -1.06, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-5-methyl-2H-furan-2-yl]-1,3,5-triazin-2-one is sourced from PubChem (CID 147431040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).