(1S,2S,5R,6R)-2-azido-4-(azidomethyl)-5,6-bis(hydroxymethyl)cyclohex-3-en-1-ol

C9H14N6O3 — CID 10634671

IUPAC(1S,2S,5R,6R)-2-azido-4-(azidomethyl)-5,6-bis(hydroxymethyl)cyclohex-3-en-1-ol
SMILES[N-]=[N+]=NCC1=C[C@H](N=[N+]=[N-])[C@@H](O)[C@@H](CO)[C@H]1CO
InChIInChI=1S/C9H14N6O3/c10-14-12-2-5-1-8(13-15-11)9(18)7(4-17)6(5)3-16/h1,6-9,16-18H,2-4H2/t6-,7-,8-,9-/m0/s1
InChIKeyPOINUJWAHKJGPJ-JBDRJPRFSA-N
MW254.25 g/mol
LogP0.49
Rot. Bonds5

About (1S,2S,5R,6R)-2-azido-4-(azidomethyl)-5,6-bis(hydroxymethyl)cyclohex-3-en-1-ol

(1S,2S,5R,6R)-2-azido-4-(azidomethyl)-5,6-bis(hydroxymethyl)cyclohex-3-en-1-ol (PubChem CID 10634671) has the molecular formula C9H14N6O3 and a molecular weight of 254.25 g/mol. Its IUPAC name is (1S,2S,5R,6R)-2-azido-4-(azidomethyl)-5,6-bis(hydroxymethyl)cyclohex-3-en-1-ol.

Molecular Properties

Compound Name(1S,2S,5R,6R)-2-azido-4-(azidomethyl)-5,6-bis(hydroxymethyl)cyclohex-3-en-1-ol
PubChem CID10634671
Molecular FormulaC9H14N6O3
Molecular Weight254.25 g/mol
Exact Mass254.11
IUPAC Name(1S,2S,5R,6R)-2-azido-4-(azidomethyl)-5,6-bis(hydroxymethyl)cyclohex-3-en-1-ol
SMILES[N-]=[N+]=NCC1=C[C@H](N=[N+]=[N-])[C@@H](O)[C@@H](CO)[C@H]1CO
InChIInChI=1S/C9H14N6O3/c10-14-12-2-5-1-8(13-15-11)9(18)7(4-17)6(5)3-16/h1,6-9,16-18H,2-4H2/t6-,7-,8-,9-/m0/s1
InChIKeyPOINUJWAHKJGPJ-JBDRJPRFSA-N
XLogP0.49
TPSA158.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6R)-2-azido-4-(azidomethyl)-5,6-bis(hydroxymethyl)cyclohex-3-en-1-ol?
The IUPAC name of (1S,2S,5R,6R)-2-azido-4-(azidomethyl)-5,6-bis(hydroxymethyl)cyclohex-3-en-1-ol (CID 10634671) is (1S,2S,5R,6R)-2-azido-4-(azidomethyl)-5,6-bis(hydroxymethyl)cyclohex-3-en-1-ol.
What is the SMILES notation for (1S,2S,5R,6R)-2-azido-4-(azidomethyl)-5,6-bis(hydroxymethyl)cyclohex-3-en-1-ol?
The canonical SMILES for (1S,2S,5R,6R)-2-azido-4-(azidomethyl)-5,6-bis(hydroxymethyl)cyclohex-3-en-1-ol is [N-]=[N+]=NCC1=C[C@H](N=[N+]=[N-])[C@@H](O)[C@@H](CO)[C@H]1CO.
What is the InChIKey of (1S,2S,5R,6R)-2-azido-4-(azidomethyl)-5,6-bis(hydroxymethyl)cyclohex-3-en-1-ol?
The InChIKey is POINUJWAHKJGPJ-JBDRJPRFSA-N. The full InChI is InChI=1S/C9H14N6O3/c10-14-12-2-5-1-8(13-15-11)9(18)7(4-17)6(5)3-16/h1,6-9,16-18H,2-4H2/t6-,7-,8-,9-/m0/s1.
What are the key properties of (1S,2S,5R,6R)-2-azido-4-(azidomethyl)-5,6-bis(hydroxymethyl)cyclohex-3-en-1-ol?
(1S,2S,5R,6R)-2-azido-4-(azidomethyl)-5,6-bis(hydroxymethyl)cyclohex-3-en-1-ol has a molecular weight of 254.25 g/mol, XLogP of 0.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6R)-2-azido-4-(azidomethyl)-5,6-bis(hydroxymethyl)cyclohex-3-en-1-ol is sourced from PubChem (CID 10634671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).