(2R,3R,4S,5R)-2,3-diazido-4,6-bis(phenylmethoxy)hexane-1,5-diol

C20H24N6O4 — CID 135010095

IUPAC(2R,3R,4S,5R)-2,3-diazido-4,6-bis(phenylmethoxy)hexane-1,5-diol
SMILES[N-]=[N+]=N[C@@H]([C@H](OCc1ccccc1)[C@H](O)COCc1ccccc1)[C@H](CO)N=[N+]=[N-]
InChIInChI=1S/C20H24N6O4/c21-25-23-17(11-27)19(24-26-22)20(30-13-16-9-5-2-6-10-16)18(28)14-29-12-15-7-3-1-4-8-15/h1-10,17-20,27-28H,11-14H2/t17-,18+,19+,20+/m0/s1
InChIKeyACCZTSKHTSLEGO-MTQWCTHYSA-N
MW412.45 g/mol
LogP3.50
Rot. Bonds13

About (2R,3R,4S,5R)-2,3-diazido-4,6-bis(phenylmethoxy)hexane-1,5-diol

(2R,3R,4S,5R)-2,3-diazido-4,6-bis(phenylmethoxy)hexane-1,5-diol (PubChem CID 135010095) has the molecular formula C20H24N6O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2,3-diazido-4,6-bis(phenylmethoxy)hexane-1,5-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2,3-diazido-4,6-bis(phenylmethoxy)hexane-1,5-diol
PubChem CID135010095
Molecular FormulaC20H24N6O4
Molecular Weight412.45 g/mol
Exact Mass412.19
IUPAC Name(2R,3R,4S,5R)-2,3-diazido-4,6-bis(phenylmethoxy)hexane-1,5-diol
SMILES[N-]=[N+]=N[C@@H]([C@H](OCc1ccccc1)[C@H](O)COCc1ccccc1)[C@H](CO)N=[N+]=[N-]
InChIInChI=1S/C20H24N6O4/c21-25-23-17(11-27)19(24-26-22)20(30-13-16-9-5-2-6-10-16)18(28)14-29-12-15-7-3-1-4-8-15/h1-10,17-20,27-28H,11-14H2/t17-,18+,19+,20+/m0/s1
InChIKeyACCZTSKHTSLEGO-MTQWCTHYSA-N
XLogP3.50
TPSA156.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2,3-diazido-4,6-bis(phenylmethoxy)hexane-1,5-diol?
The IUPAC name of (2R,3R,4S,5R)-2,3-diazido-4,6-bis(phenylmethoxy)hexane-1,5-diol (CID 135010095) is (2R,3R,4S,5R)-2,3-diazido-4,6-bis(phenylmethoxy)hexane-1,5-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2,3-diazido-4,6-bis(phenylmethoxy)hexane-1,5-diol?
The canonical SMILES for (2R,3R,4S,5R)-2,3-diazido-4,6-bis(phenylmethoxy)hexane-1,5-diol is [N-]=[N+]=N[C@@H]([C@H](OCc1ccccc1)[C@H](O)COCc1ccccc1)[C@H](CO)N=[N+]=[N-].
What is the InChIKey of (2R,3R,4S,5R)-2,3-diazido-4,6-bis(phenylmethoxy)hexane-1,5-diol?
The InChIKey is ACCZTSKHTSLEGO-MTQWCTHYSA-N. The full InChI is InChI=1S/C20H24N6O4/c21-25-23-17(11-27)19(24-26-22)20(30-13-16-9-5-2-6-10-16)18(28)14-29-12-15-7-3-1-4-8-15/h1-10,17-20,27-28H,11-14H2/t17-,18+,19+,20+/m0/s1.
What are the key properties of (2R,3R,4S,5R)-2,3-diazido-4,6-bis(phenylmethoxy)hexane-1,5-diol?
(2R,3R,4S,5R)-2,3-diazido-4,6-bis(phenylmethoxy)hexane-1,5-diol has a molecular weight of 412.45 g/mol, XLogP of 3.50, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2,3-diazido-4,6-bis(phenylmethoxy)hexane-1,5-diol is sourced from PubChem (CID 135010095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).