CID 89401296

C6H13NaO9P — CID 89401296

IUPAC—
SMILESO=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O.[Na]
InChIInChI=1S/C6H13O9P.Na/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;/h1,3-6,8-11H,2H2,(H2,12,13,14);/t3-,4-,5-,6-;/m1./s1
InChIKeyTZQUTLWZPHPOSF-MVNLRXSJSA-N
MW283.13 g/mol
LogP-3.64
Rot. Bonds7

About CID 89401296

CID 89401296 (PubChem CID 89401296) has the molecular formula C6H13NaO9P and a molecular weight of 283.13 g/mol.

Molecular Properties

Compound NameCID 89401296
PubChem CID89401296
Molecular FormulaC6H13NaO9P
Molecular Weight283.13 g/mol
Exact Mass283.02
IUPAC Name—
SMILESO=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O.[Na]
InChIInChI=1S/C6H13O9P.Na/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;/h1,3-6,8-11H,2H2,(H2,12,13,14);/t3-,4-,5-,6-;/m1./s1
InChIKeyTZQUTLWZPHPOSF-MVNLRXSJSA-N
XLogP-3.64
TPSA164.75 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.13
LogP ≤ 5-3.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate
CID 87521417
CID 131881916
CID 131881916
CID 156594754
CID 156594754
[(2R,3R,4R)-2,3,4-trihydroxy-5-oxo(513C)pentyl] dihydrogen phosphate
CID 14029335
2,3,4,5,6-pentahydroxyhexanal;(2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate
CID 170312997
O-methylhydroxylamine;bis([(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate)
CID 87931146
O-methylhydroxylamine;[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate
CID 87280261
(2-hydroxy-3-oxopropyl) dihydrogen phosphate;[(2R,3S,4R)-2,3,4-trihydroxy-5-oxopentyl] dihydrogen phosphate
CID 162052585
O-methylhydroxylamine;[(2R,3R,4R)-2,3,4-trihydroxy-5-oxopentyl] dihydrogen phosphate
CID 87279976
[(2S,3R)-2,3-dihydroxy-4-oxobutyl] dihydrogen phosphate
CID 46936836
(2,3-dihydroxy-4-oxobutyl) dihydrogen phosphate;phosphoric acid
CID 175031985
2,3,4,5,6-pentahydroxyhexanoic acid;(2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate
CID 175010612

Frequently Asked Questions

What is the IUPAC name of CID 89401296?
The IUPAC name of CID 89401296 (CID 89401296) is not available.
What is the SMILES notation for CID 89401296?
The canonical SMILES for CID 89401296 is O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O.[Na].
What is the InChIKey of CID 89401296?
The InChIKey is TZQUTLWZPHPOSF-MVNLRXSJSA-N. The full InChI is InChI=1S/C6H13O9P.Na/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;/h1,3-6,8-11H,2H2,(H2,12,13,14);/t3-,4-,5-,6-;/m1./s1.
What are the key properties of CID 89401296?
CID 89401296 has a molecular weight of 283.13 g/mol, XLogP of -3.64, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89401296 is sourced from PubChem (CID 89401296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).