[(2R,3R,4S,5R,6S)-3,6-dihydroxy-4,5-dinitrooxyoxan-2-yl]methyl nitrate

C6H9N3O12 — CID 138394254

IUPAC[(2R,3R,4S,5R,6S)-3,6-dihydroxy-4,5-dinitrooxyoxan-2-yl]methyl nitrate
SMILESO=[N+]([O-])OC[C@H]1O[C@H](O)[C@H](O[N+](=O)[O-])[C@@H](O[N+](=O)[O-])[C@@H]1O
InChIInChI=1S/C6H9N3O12/c10-3-2(1-18-7(12)13)19-6(11)5(21-9(16)17)4(3)20-8(14)15/h2-6,10-11H,1H2/t2-,3-,4+,5-,6+/m1/s1
InChIKeyYCJXFHSERGDTTF-DVKNGEFBSA-N
MW315.15 g/mol
LogP-2.57
Rot. Bonds7

About [(2R,3R,4S,5R,6S)-3,6-dihydroxy-4,5-dinitrooxyoxan-2-yl]methyl nitrate

[(2R,3R,4S,5R,6S)-3,6-dihydroxy-4,5-dinitrooxyoxan-2-yl]methyl nitrate (PubChem CID 138394254) has the molecular formula C6H9N3O12 and a molecular weight of 315.15 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,6-dihydroxy-4,5-dinitrooxyoxan-2-yl]methyl nitrate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,6-dihydroxy-4,5-dinitrooxyoxan-2-yl]methyl nitrate
PubChem CID138394254
Molecular FormulaC6H9N3O12
Molecular Weight315.15 g/mol
Exact Mass315.02
IUPAC Name[(2R,3R,4S,5R,6S)-3,6-dihydroxy-4,5-dinitrooxyoxan-2-yl]methyl nitrate
SMILESO=[N+]([O-])OC[C@H]1O[C@H](O)[C@H](O[N+](=O)[O-])[C@@H](O[N+](=O)[O-])[C@@H]1O
InChIInChI=1S/C6H9N3O12/c10-3-2(1-18-7(12)13)19-6(11)5(21-9(16)17)4(3)20-8(14)15/h2-6,10-11H,1H2/t2-,3-,4+,5-,6+/m1/s1
InChIKeyYCJXFHSERGDTTF-DVKNGEFBSA-N
XLogP-2.57
TPSA206.80 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.15
LogP ≤ 5-2.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[2-[4,5-dinitrooxy-2-(nitrooxymethyl)-6-[4,5,6-trinitrooxy-2-(nitrooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,5-dinitrooxy-6-(nitrooxymethyl)oxan-4-yl] nitrate
CID 74981698
[(3S,4R,6S)-3-methoxy-6-[(3R,6S)-6-methoxy-4,5-dinitrooxy-2-(nitrooxymethyl)oxan-3-yl]oxy-4,5-dinitrooxyoxan-2-yl]methyl nitrate
CID 153494875
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenoxyoxan-2-yl]methyl nitrate
CID 174639787
[(2R,3S,4S,5S,6S)-3,4,6-trihydroxy-5-(4-nitrophenoxy)oxan-2-yl]methyl dihydrogen phosphate
CID 69137536
[(2R,3S,4R)-3,4,5-trihydroxy(413C)oxolan-2-yl]methyl phosphate
CID 24794356
(3R,4S,5R,6R)-6-(methoxymethyl)-3,4-dipropoxyoxane-2,5-diol
CID 91331458
[(2S,3R,4R,5S,6R)-3,6-dihydroxy-4,5-disulfooxyoxan-2-yl]methyl hydrogen sulfate
CID 21158814
[(6R)-4,5-diacetyloxy-3,6-dihydroxyoxan-2-yl]methyl acetate
CID 155096088
disodium;[(2S,3R,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate
CID 171380674
[(2R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate
CID 51351673
[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] nitrate
CID 67707538
disodium;[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate
CID 45052218

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,6-dihydroxy-4,5-dinitrooxyoxan-2-yl]methyl nitrate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,6-dihydroxy-4,5-dinitrooxyoxan-2-yl]methyl nitrate (CID 138394254) is [(2R,3R,4S,5R,6S)-3,6-dihydroxy-4,5-dinitrooxyoxan-2-yl]methyl nitrate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,6-dihydroxy-4,5-dinitrooxyoxan-2-yl]methyl nitrate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,6-dihydroxy-4,5-dinitrooxyoxan-2-yl]methyl nitrate is O=[N+]([O-])OC[C@H]1O[C@H](O)[C@H](O[N+](=O)[O-])[C@@H](O[N+](=O)[O-])[C@@H]1O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,6-dihydroxy-4,5-dinitrooxyoxan-2-yl]methyl nitrate?
The InChIKey is YCJXFHSERGDTTF-DVKNGEFBSA-N. The full InChI is InChI=1S/C6H9N3O12/c10-3-2(1-18-7(12)13)19-6(11)5(21-9(16)17)4(3)20-8(14)15/h2-6,10-11H,1H2/t2-,3-,4+,5-,6+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,6-dihydroxy-4,5-dinitrooxyoxan-2-yl]methyl nitrate?
[(2R,3R,4S,5R,6S)-3,6-dihydroxy-4,5-dinitrooxyoxan-2-yl]methyl nitrate has a molecular weight of 315.15 g/mol, XLogP of -2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,6-dihydroxy-4,5-dinitrooxyoxan-2-yl]methyl nitrate is sourced from PubChem (CID 138394254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).