(2S,3R,4S,5R,6S)-6-[hydroxy(nitro)methyl]-3,4-dinitrooxane-2,3,4,5-tetrol

C6H9N3O12 — CID 123247106

IUPAC(2S,3R,4S,5R,6S)-6-[hydroxy(nitro)methyl]-3,4-dinitrooxane-2,3,4,5-tetrol
SMILESO=[N+]([O-])C(O)[C@H]1O[C@H](O)[C@@](O)([N+](=O)[O-])[C@](O)([N+](=O)[O-])[C@@H]1O
InChIInChI=1S/C6H9N3O12/c10-2-1(3(11)7(15)16)21-4(12)6(14,9(19)20)5(2,13)8(17)18/h1-4,10-14H/t1-,2+,3?,4-,5-,6-/m0/s1
InChIKeyXQDJMCOLKVPFLO-ZYQOXDCJSA-N
MW315.15 g/mol
LogP-4.41
Rot. Bonds4

About (2S,3R,4S,5R,6S)-6-[hydroxy(nitro)methyl]-3,4-dinitrooxane-2,3,4,5-tetrol

(2S,3R,4S,5R,6S)-6-[hydroxy(nitro)methyl]-3,4-dinitrooxane-2,3,4,5-tetrol (PubChem CID 123247106) has the molecular formula C6H9N3O12 and a molecular weight of 315.15 g/mol. Its IUPAC name is (2S,3R,4S,5R,6S)-6-[hydroxy(nitro)methyl]-3,4-dinitrooxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6S)-6-[hydroxy(nitro)methyl]-3,4-dinitrooxane-2,3,4,5-tetrol
PubChem CID123247106
Molecular FormulaC6H9N3O12
Molecular Weight315.15 g/mol
Exact Mass315.02
IUPAC Name(2S,3R,4S,5R,6S)-6-[hydroxy(nitro)methyl]-3,4-dinitrooxane-2,3,4,5-tetrol
SMILESO=[N+]([O-])C(O)[C@H]1O[C@H](O)[C@@](O)([N+](=O)[O-])[C@](O)([N+](=O)[O-])[C@@H]1O
InChIInChI=1S/C6H9N3O12/c10-2-1(3(11)7(15)16)21-4(12)6(14,9(19)20)5(2,13)8(17)18/h1-4,10-14H/t1-,2+,3?,4-,5-,6-/m0/s1
InChIKeyXQDJMCOLKVPFLO-ZYQOXDCJSA-N
XLogP-4.41
TPSA239.80 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.15
LogP ≤ 5-4.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6S)-6-[hydroxy(nitro)methyl]-3,4-dinitrooxane-2,3,4,5-tetrol?
The IUPAC name of (2S,3R,4S,5R,6S)-6-[hydroxy(nitro)methyl]-3,4-dinitrooxane-2,3,4,5-tetrol (CID 123247106) is (2S,3R,4S,5R,6S)-6-[hydroxy(nitro)methyl]-3,4-dinitrooxane-2,3,4,5-tetrol.
What is the SMILES notation for (2S,3R,4S,5R,6S)-6-[hydroxy(nitro)methyl]-3,4-dinitrooxane-2,3,4,5-tetrol?
The canonical SMILES for (2S,3R,4S,5R,6S)-6-[hydroxy(nitro)methyl]-3,4-dinitrooxane-2,3,4,5-tetrol is O=[N+]([O-])C(O)[C@H]1O[C@H](O)[C@@](O)([N+](=O)[O-])[C@](O)([N+](=O)[O-])[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5R,6S)-6-[hydroxy(nitro)methyl]-3,4-dinitrooxane-2,3,4,5-tetrol?
The InChIKey is XQDJMCOLKVPFLO-ZYQOXDCJSA-N. The full InChI is InChI=1S/C6H9N3O12/c10-2-1(3(11)7(15)16)21-4(12)6(14,9(19)20)5(2,13)8(17)18/h1-4,10-14H/t1-,2+,3?,4-,5-,6-/m0/s1.
What are the key properties of (2S,3R,4S,5R,6S)-6-[hydroxy(nitro)methyl]-3,4-dinitrooxane-2,3,4,5-tetrol?
(2S,3R,4S,5R,6S)-6-[hydroxy(nitro)methyl]-3,4-dinitrooxane-2,3,4,5-tetrol has a molecular weight of 315.15 g/mol, XLogP of -4.41, 4 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6S)-6-[hydroxy(nitro)methyl]-3,4-dinitrooxane-2,3,4,5-tetrol is sourced from PubChem (CID 123247106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).