(3S)-2-[(2S)-2-azido-1,3-dihydroxypropoxy]butane-1,3-diol

C7H15N3O5 — CID 90352756

IUPAC(3S)-2-[(2S)-2-azido-1,3-dihydroxypropoxy]butane-1,3-diol
SMILESC[C@H](O)C(CO)OC(O)[C@H](CO)N=[N+]=[N-]
InChIInChI=1S/C7H15N3O5/c1-4(13)6(3-12)15-7(14)5(2-11)9-10-8/h4-7,11-14H,2-3H2,1H3/t4-,5-,6?,7?/m0/s1
InChIKeyKTLLNOXEALDUMT-USEPMLCBSA-N
MW221.21 g/mol
LogP-1.27
Rot. Bonds7

About (3S)-2-[(2S)-2-azido-1,3-dihydroxypropoxy]butane-1,3-diol

(3S)-2-[(2S)-2-azido-1,3-dihydroxypropoxy]butane-1,3-diol (PubChem CID 90352756) has the molecular formula C7H15N3O5 and a molecular weight of 221.21 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-azido-1,3-dihydroxypropoxy]butane-1,3-diol.

Molecular Properties

Compound Name(3S)-2-[(2S)-2-azido-1,3-dihydroxypropoxy]butane-1,3-diol
PubChem CID90352756
Molecular FormulaC7H15N3O5
Molecular Weight221.21 g/mol
Exact Mass221.10
IUPAC Name(3S)-2-[(2S)-2-azido-1,3-dihydroxypropoxy]butane-1,3-diol
SMILESC[C@H](O)C(CO)OC(O)[C@H](CO)N=[N+]=[N-]
InChIInChI=1S/C7H15N3O5/c1-4(13)6(3-12)15-7(14)5(2-11)9-10-8/h4-7,11-14H,2-3H2,1H3/t4-,5-,6?,7?/m0/s1
InChIKeyKTLLNOXEALDUMT-USEPMLCBSA-N
XLogP-1.27
TPSA138.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 5-1.27
H-Bond Donors ≤ 54
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-2-azido-1,3-dihydroxypropoxy]butane-1,3-diol?
The IUPAC name of (3S)-2-[(2S)-2-azido-1,3-dihydroxypropoxy]butane-1,3-diol (CID 90352756) is (3S)-2-[(2S)-2-azido-1,3-dihydroxypropoxy]butane-1,3-diol.
What is the SMILES notation for (3S)-2-[(2S)-2-azido-1,3-dihydroxypropoxy]butane-1,3-diol?
The canonical SMILES for (3S)-2-[(2S)-2-azido-1,3-dihydroxypropoxy]butane-1,3-diol is C[C@H](O)C(CO)OC(O)[C@H](CO)N=[N+]=[N-].
What is the InChIKey of (3S)-2-[(2S)-2-azido-1,3-dihydroxypropoxy]butane-1,3-diol?
The InChIKey is KTLLNOXEALDUMT-USEPMLCBSA-N. The full InChI is InChI=1S/C7H15N3O5/c1-4(13)6(3-12)15-7(14)5(2-11)9-10-8/h4-7,11-14H,2-3H2,1H3/t4-,5-,6?,7?/m0/s1.
What are the key properties of (3S)-2-[(2S)-2-azido-1,3-dihydroxypropoxy]butane-1,3-diol?
(3S)-2-[(2S)-2-azido-1,3-dihydroxypropoxy]butane-1,3-diol has a molecular weight of 221.21 g/mol, XLogP of -1.27, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2S)-2-azido-1,3-dihydroxypropoxy]butane-1,3-diol is sourced from PubChem (CID 90352756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).