1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one;dihydrate

C9H20N2O8 — CID 146673023

IUPAC1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one;dihydrate
SMILESO.O.O=C1NC(O)CCN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H16N2O6.2H2O/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16;;/h4-8,12-15H,1-3H2,(H,10,16);2*1H2/t4-,5?,6-,7-,8-;;/m1../s1
InChIKeyGYACORXUHASNNI-MXOGQYMBSA-N
MW284.27 g/mol
LogP-4.49
Rot. Bonds2

About 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one;dihydrate

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one;dihydrate (PubChem CID 146673023) has the molecular formula C9H20N2O8 and a molecular weight of 284.27 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one;dihydrate.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one;dihydrate
PubChem CID146673023
Molecular FormulaC9H20N2O8
Molecular Weight284.27 g/mol
Exact Mass284.12
IUPAC Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one;dihydrate
SMILESO.O.O=C1NC(O)CCN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H16N2O6.2H2O/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16;;/h4-8,12-15H,1-3H2,(H,10,16);2*1H2/t4-,5?,6-,7-,8-;;/m1../s1
InChIKeyGYACORXUHASNNI-MXOGQYMBSA-N
XLogP-4.49
TPSA185.49 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 5-4.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazolidin-2-one
CID 46876305
1-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione
CID 171699340
1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-sulfanyloxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one
CID 89181684
1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one;(4R)-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one
CID 161319637
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-5-(trifluoromethyl)-1,3-diazinan-2-one
CID 54303397
1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4,5-trione
CID 98575508
3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-1H-1,3-diazepin-2-one
CID 46876343
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one
CID 59649572
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]piperazine-2,5-dione
CID 5273526
1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-1,3-diazinan-2-one
CID 140575017
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione
CID 122130033
5-chloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione
CID 45074628

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one;dihydrate?
The IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one;dihydrate (CID 146673023) is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one;dihydrate.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one;dihydrate?
The canonical SMILES for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one;dihydrate is O.O.O=C1NC(O)CCN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one;dihydrate?
The InChIKey is GYACORXUHASNNI-MXOGQYMBSA-N. The full InChI is InChI=1S/C9H16N2O6.2H2O/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16;;/h4-8,12-15H,1-3H2,(H,10,16);2*1H2/t4-,5?,6-,7-,8-;;/m1../s1.
What are the key properties of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one;dihydrate?
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one;dihydrate has a molecular weight of 284.27 g/mol, XLogP of -4.49, 2 rotatable bonds, 5 hydrogen bond donors, and 6 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-hydroxy-1,3-diazinan-2-one;dihydrate is sourced from PubChem (CID 146673023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).