6-(hydroxymethyl)-5-[6-(hydroxymethyl)-3,4,5-trinitrosooxan-2-yl]oxyoxane-2,3,4-triol

C12H19N3O11 — CID 122436524

IUPAC6-(hydroxymethyl)-5-[6-(hydroxymethyl)-3,4,5-trinitrosooxan-2-yl]oxyoxane-2,3,4-triol
SMILESO=NC1C(CO)OC(OC2C(CO)OC(O)C(O)C2O)C(N=O)C1N=O
InChIInChI=1S/C12H19N3O11/c16-1-3-5(13-21)6(14-22)7(15-23)12(25-3)26-10-4(2-17)24-11(20)9(19)8(10)18/h3-12,16-20H,1-2H2
InChIKeyCAWFJFRGKUTHCP-UHFFFAOYSA-N
MW381.29 g/mol
LogP-3.07
Rot. Bonds7

About 6-(hydroxymethyl)-5-[6-(hydroxymethyl)-3,4,5-trinitrosooxan-2-yl]oxyoxane-2,3,4-triol

6-(hydroxymethyl)-5-[6-(hydroxymethyl)-3,4,5-trinitrosooxan-2-yl]oxyoxane-2,3,4-triol (PubChem CID 122436524) has the molecular formula C12H19N3O11 and a molecular weight of 381.29 g/mol. Its IUPAC name is 6-(hydroxymethyl)-5-[6-(hydroxymethyl)-3,4,5-trinitrosooxan-2-yl]oxyoxane-2,3,4-triol.

Molecular Properties

Compound Name6-(hydroxymethyl)-5-[6-(hydroxymethyl)-3,4,5-trinitrosooxan-2-yl]oxyoxane-2,3,4-triol
PubChem CID122436524
Molecular FormulaC12H19N3O11
Molecular Weight381.29 g/mol
Exact Mass381.10
IUPAC Name6-(hydroxymethyl)-5-[6-(hydroxymethyl)-3,4,5-trinitrosooxan-2-yl]oxyoxane-2,3,4-triol
SMILESO=NC1C(CO)OC(OC2C(CO)OC(O)C(O)C2O)C(N=O)C1N=O
InChIInChI=1S/C12H19N3O11/c16-1-3-5(13-21)6(14-22)7(15-23)12(25-3)26-10-4(2-17)24-11(20)9(19)8(10)18/h3-12,16-20H,1-2H2
InChIKeyCAWFJFRGKUTHCP-UHFFFAOYSA-N
XLogP-3.07
TPSA217.13 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.29
LogP ≤ 5-3.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze 6-(hydroxymethyl)-5-[6-(hydroxymethyl)-3,4,5-trinitrosooxan-2-yl]oxyoxane-2,3,4-triol with MolForge

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Related Compounds

(2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-nitrosooxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 141011210
(2S,3R,4R,5R,6R)-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
CID 156615824
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 98148766
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91860101
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S,3R,4S,5S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 11908385
(2R,3S,4R,5R,6S)-2-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4S,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124916944
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 131769789
(2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71299561
(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162975812
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4S,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 131705644
2-(hydroxy(113C)methyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy(2,3,4,5,6-13C5)oxane-3,4,5-triol
CID 169435877
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 67810472

Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-5-[6-(hydroxymethyl)-3,4,5-trinitrosooxan-2-yl]oxyoxane-2,3,4-triol?
The IUPAC name of 6-(hydroxymethyl)-5-[6-(hydroxymethyl)-3,4,5-trinitrosooxan-2-yl]oxyoxane-2,3,4-triol (CID 122436524) is 6-(hydroxymethyl)-5-[6-(hydroxymethyl)-3,4,5-trinitrosooxan-2-yl]oxyoxane-2,3,4-triol.
What is the SMILES notation for 6-(hydroxymethyl)-5-[6-(hydroxymethyl)-3,4,5-trinitrosooxan-2-yl]oxyoxane-2,3,4-triol?
The canonical SMILES for 6-(hydroxymethyl)-5-[6-(hydroxymethyl)-3,4,5-trinitrosooxan-2-yl]oxyoxane-2,3,4-triol is O=NC1C(CO)OC(OC2C(CO)OC(O)C(O)C2O)C(N=O)C1N=O.
What is the InChIKey of 6-(hydroxymethyl)-5-[6-(hydroxymethyl)-3,4,5-trinitrosooxan-2-yl]oxyoxane-2,3,4-triol?
The InChIKey is CAWFJFRGKUTHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O11/c16-1-3-5(13-21)6(14-22)7(15-23)12(25-3)26-10-4(2-17)24-11(20)9(19)8(10)18/h3-12,16-20H,1-2H2.
What are the key properties of 6-(hydroxymethyl)-5-[6-(hydroxymethyl)-3,4,5-trinitrosooxan-2-yl]oxyoxane-2,3,4-triol?
6-(hydroxymethyl)-5-[6-(hydroxymethyl)-3,4,5-trinitrosooxan-2-yl]oxyoxane-2,3,4-triol has a molecular weight of 381.29 g/mol, XLogP of -3.07, 7 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-5-[6-(hydroxymethyl)-3,4,5-trinitrosooxan-2-yl]oxyoxane-2,3,4-triol is sourced from PubChem (CID 122436524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).