(1S,2R,3R,4S,6R)-4,6-diazido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-3-deuterio-4,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1,2-diol

C26H30N12O6 — CID 134822671

IUPAC(1S,2R,3R,4S,6R)-4,6-diazido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-3-deuterio-4,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1,2-diol
SMILES[2H][C@]1(N=[N+]=[N-])[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N=[N+]=[N-])C[C@@H]2N=[N+]=[N-])O[C@H](CN=[N+]=[N-])[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C26H30N12O6/c27-35-31-12-19-24(41-13-15-7-3-1-4-8-15)25(42-14-16-9-5-2-6-10-16)20(34-38-30)26(43-19)44-23-18(33-37-29)11-17(32-36-28)21(39)22(23)40/h1-10,17-26,39-40H,11-14H2/t17-,18+,19-,20-,21+,22-,23-,24-,25-,26-/m1/s1/i20D
InChIKeyGGHBOANAVHGEAZ-XRRIWPPHSA-N
MW607.61 g/mol
LogP4.74
Rot. Bonds13

About (1S,2R,3R,4S,6R)-4,6-diazido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-3-deuterio-4,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1,2-diol

(1S,2R,3R,4S,6R)-4,6-diazido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-3-deuterio-4,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1,2-diol (PubChem CID 134822671) has the molecular formula C26H30N12O6 and a molecular weight of 607.61 g/mol. Its IUPAC name is (1S,2R,3R,4S,6R)-4,6-diazido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-3-deuterio-4,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R,4S,6R)-4,6-diazido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-3-deuterio-4,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1,2-diol
PubChem CID134822671
Molecular FormulaC26H30N12O6
Molecular Weight607.61 g/mol
Exact Mass607.25
IUPAC Name(1S,2R,3R,4S,6R)-4,6-diazido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-3-deuterio-4,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1,2-diol
SMILES[2H][C@]1(N=[N+]=[N-])[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N=[N+]=[N-])C[C@@H]2N=[N+]=[N-])O[C@H](CN=[N+]=[N-])[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C26H30N12O6/c27-35-31-12-19-24(41-13-15-7-3-1-4-8-15)25(42-14-16-9-5-2-6-10-16)20(34-38-30)26(43-19)44-23-18(33-37-29)11-17(32-36-28)21(39)22(23)40/h1-10,17-26,39-40H,11-14H2/t17-,18+,19-,20-,21+,22-,23-,24-,25-,26-/m1/s1/i20D
InChIKeyGGHBOANAVHGEAZ-XRRIWPPHSA-N
XLogP4.74
TPSA272.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.61
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

Analyze (1S,2R,3R,4S,6R)-4,6-diazido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-3-deuterio-4,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S,6R)-4,6-diazido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-3-deuterio-4,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1,2-diol?
The IUPAC name of (1S,2R,3R,4S,6R)-4,6-diazido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-3-deuterio-4,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1,2-diol (CID 134822671) is (1S,2R,3R,4S,6R)-4,6-diazido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-3-deuterio-4,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1,2-diol.
What is the SMILES notation for (1S,2R,3R,4S,6R)-4,6-diazido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-3-deuterio-4,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1,2-diol?
The canonical SMILES for (1S,2R,3R,4S,6R)-4,6-diazido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-3-deuterio-4,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1,2-diol is [2H][C@]1(N=[N+]=[N-])[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N=[N+]=[N-])C[C@@H]2N=[N+]=[N-])O[C@H](CN=[N+]=[N-])[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (1S,2R,3R,4S,6R)-4,6-diazido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-3-deuterio-4,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1,2-diol?
The InChIKey is GGHBOANAVHGEAZ-XRRIWPPHSA-N. The full InChI is InChI=1S/C26H30N12O6/c27-35-31-12-19-24(41-13-15-7-3-1-4-8-15)25(42-14-16-9-5-2-6-10-16)20(34-38-30)26(43-19)44-23-18(33-37-29)11-17(32-36-28)21(39)22(23)40/h1-10,17-26,39-40H,11-14H2/t17-,18+,19-,20-,21+,22-,23-,24-,25-,26-/m1/s1/i20D.
What are the key properties of (1S,2R,3R,4S,6R)-4,6-diazido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-3-deuterio-4,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1,2-diol?
(1S,2R,3R,4S,6R)-4,6-diazido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-3-deuterio-4,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1,2-diol has a molecular weight of 607.61 g/mol, XLogP of 4.74, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S,6R)-4,6-diazido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-3-deuterio-4,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1,2-diol is sourced from PubChem (CID 134822671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).