1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyimino-5-methyl-1,3,5-triazinan-2-one

C9H16N4O6 — CID 154045048

IUPAC1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyimino-5-methyl-1,3,5-triazinan-2-one
SMILESCN1CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)NC1=NO
InChIInChI=1S/C9H16N4O6/c1-12-3-13(9(17)10-8(12)11-18)7-6(16)5(15)4(2-14)19-7/h4-7,14-16,18H,2-3H2,1H3,(H,10,11,17)/t4-,5-,6-,7-/m1/s1
InChIKeyFFJZTSHFIURSSU-DBRKOABJSA-N
MW276.25 g/mol
LogP-2.91
Rot. Bonds2

About 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyimino-5-methyl-1,3,5-triazinan-2-one

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyimino-5-methyl-1,3,5-triazinan-2-one (PubChem CID 154045048) has the molecular formula C9H16N4O6 and a molecular weight of 276.25 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyimino-5-methyl-1,3,5-triazinan-2-one.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyimino-5-methyl-1,3,5-triazinan-2-one
PubChem CID154045048
Molecular FormulaC9H16N4O6
Molecular Weight276.25 g/mol
Exact Mass276.11
IUPAC Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyimino-5-methyl-1,3,5-triazinan-2-one
SMILESCN1CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)NC1=NO
InChIInChI=1S/C9H16N4O6/c1-12-3-13(9(17)10-8(12)11-18)7-6(16)5(15)4(2-14)19-7/h4-7,14-16,18H,2-3H2,1H3,(H,10,11,17)/t4-,5-,6-,7-/m1/s1
InChIKeyFFJZTSHFIURSSU-DBRKOABJSA-N
XLogP-2.91
TPSA138.09 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 5-2.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,7-dimethyl-3,8-dihydro-1H-purin-6-one
CID 66658874
1-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione
CID 171699340
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one
CID 135764626
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione
CID 122130033
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-3,8-dihydropurine-2,6-dione
CID 18371135
1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4,5-trione
CID 98575508
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazolidin-2-one
CID 46876305
5-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione
CID 72780510
5-chloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione
CID 45074628
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one
CID 135422750
6-amino-3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one
CID 71300405
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]piperazine-2,5-dione
CID 5273526

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyimino-5-methyl-1,3,5-triazinan-2-one?
The IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyimino-5-methyl-1,3,5-triazinan-2-one (CID 154045048) is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyimino-5-methyl-1,3,5-triazinan-2-one.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyimino-5-methyl-1,3,5-triazinan-2-one?
The canonical SMILES for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyimino-5-methyl-1,3,5-triazinan-2-one is CN1CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)NC1=NO.
What is the InChIKey of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyimino-5-methyl-1,3,5-triazinan-2-one?
The InChIKey is FFJZTSHFIURSSU-DBRKOABJSA-N. The full InChI is InChI=1S/C9H16N4O6/c1-12-3-13(9(17)10-8(12)11-18)7-6(16)5(15)4(2-14)19-7/h4-7,14-16,18H,2-3H2,1H3,(H,10,11,17)/t4-,5-,6-,7-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyimino-5-methyl-1,3,5-triazinan-2-one?
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyimino-5-methyl-1,3,5-triazinan-2-one has a molecular weight of 276.25 g/mol, XLogP of -2.91, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyimino-5-methyl-1,3,5-triazinan-2-one is sourced from PubChem (CID 154045048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).