CID 87344768

C6H13N3O6 — CID 87344768

IUPAC—
SMILESO=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO.[N-]=[N+]=N
InChIInChI=1S/C6H12O6.HN3/c7-1-3(9)5(11)6(12)4(10)2-8;1-3-2/h1,3-6,8-12H,2H2;1H/t3-,4+,5+,6-;/m0./s1
InChIKeyFUTGRELDERWIQW-NQZVPSPJSA-N
MW223.19 g/mol
LogP-2.50
Rot. Bonds5

About CID 87344768

CID 87344768 (PubChem CID 87344768) has the molecular formula C6H13N3O6 and a molecular weight of 223.19 g/mol.

Molecular Properties

Compound NameCID 87344768
PubChem CID87344768
Molecular FormulaC6H13N3O6
Molecular Weight223.19 g/mol
Exact Mass223.08
IUPAC Name—
SMILESO=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO.[N-]=[N+]=N
InChIInChI=1S/C6H12O6.HN3/c7-1-3(9)5(11)6(12)4(10)2-8;1-3-2/h1,3-6,8-12H,2H2;1H/t3-,4+,5+,6-;/m0./s1
InChIKeyFUTGRELDERWIQW-NQZVPSPJSA-N
XLogP-2.50
TPSA178.47 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500223.19
LogP ≤ 5-2.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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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Related Compounds

(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87227969
(2S)-2,3,4,5,6-pentahydroxyhexanal
CID 89242343
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87772987
(3R,4R)-2,3,4,5,6-pentahydroxyhexanal
CID 130245293
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 3037556
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 86597567
2,3,4,5,6-pentahydroxyhexanal;hydrobromide
CID 174381497
azane;(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 173336808
methane;(2S,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal
CID 175873385
2,3,4,5,6-pentahydroxyhexanal;trihydrate
CID 174605740
(2R,3S,4S,5R,6R,7R,8R)-2,3,4,5,6,7,8,9-octahydroxynonanal
CID 87088979
2,3,4,5,6-pentahydroxyhexanal;silver
CID 174703669

Frequently Asked Questions

What is the IUPAC name of CID 87344768?
The IUPAC name of CID 87344768 (CID 87344768) is not available.
What is the SMILES notation for CID 87344768?
The canonical SMILES for CID 87344768 is O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO.[N-]=[N+]=N.
What is the InChIKey of CID 87344768?
The InChIKey is FUTGRELDERWIQW-NQZVPSPJSA-N. The full InChI is InChI=1S/C6H12O6.HN3/c7-1-3(9)5(11)6(12)4(10)2-8;1-3-2/h1,3-6,8-12H,2H2;1H/t3-,4+,5+,6-;/m0./s1.
What are the key properties of CID 87344768?
CID 87344768 has a molecular weight of 223.19 g/mol, XLogP of -2.50, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87344768 is sourced from PubChem (CID 87344768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).