sodium;dihydrogen phosphate;(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one

C6H12NaO10P — CID 23665288

IUPACsodium;dihydrogen phosphate;(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one
SMILESO=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.O=P([O-])(O)O.[Na+]
InChIInChI=1S/C6H10O6.Na.H3O4P/c7-1-2-3(8)4(9)5(10)6(11)12-2;;1-5(2,3)4/h2-5,7-10H,1H2;;(H3,1,2,3,4)/q;+1;/p-1/t2-,3-,4+,5-;;/m1../s1
InChIKeyWTVWXOXBLQQISX-ZBHRUSISSA-M
MW298.12 g/mol
LogP-7.57
Rot. Bonds1

About sodium;dihydrogen phosphate;(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one

sodium;dihydrogen phosphate;(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one (PubChem CID 23665288) has the molecular formula C6H12NaO10P and a molecular weight of 298.12 g/mol. Its IUPAC name is sodium;dihydrogen phosphate;(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one.

Molecular Properties

Compound Namesodium;dihydrogen phosphate;(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one
PubChem CID23665288
Molecular FormulaC6H12NaO10P
Molecular Weight298.12 g/mol
Exact Mass298.01
IUPAC Namesodium;dihydrogen phosphate;(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one
SMILESO=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.O=P([O-])(O)O.[Na+]
InChIInChI=1S/C6H10O6.Na.H3O4P/c7-1-2-3(8)4(9)5(10)6(11)12-2;;1-5(2,3)4/h2-5,7-10H,1H2;;(H3,1,2,3,4)/q;+1;/p-1/t2-,3-,4+,5-;;/m1../s1
InChIKeyWTVWXOXBLQQISX-ZBHRUSISSA-M
XLogP-7.57
TPSA187.81 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.12
LogP ≤ 5-7.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one
CID 148905339
[(3S,4R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methyl dihydrogen phosphate
CID 6398616
(3R,4S,5S,6R)-6-[deuterio(hydroxy)methyl]-3,4,5-trihydroxyoxan-2-one
CID 175929927
(4R,5S,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-one
CID 91410550
6-ethyl-3,4,5-trihydroxyoxan-2-one
CID 123675946
(3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-nitrooxan-2-one
CID 163550929
(3S,4R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-one
CID 144754191
(4R,5S,6R)-4,5-dihydroxy-3-(hydroxyamino)-6-(hydroxymethyl)oxan-2-one
CID 123518429
[(2R,3S,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]methyl dihydrogen phosphate
CID 101466754
(3S,4R)-3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-one
CID 143531523
(4S)-3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-one
CID 143150589
(3S,4R,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-one
CID 130863136

Frequently Asked Questions

What is the IUPAC name of sodium;dihydrogen phosphate;(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one?
The IUPAC name of sodium;dihydrogen phosphate;(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one (CID 23665288) is sodium;dihydrogen phosphate;(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one.
What is the SMILES notation for sodium;dihydrogen phosphate;(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one?
The canonical SMILES for sodium;dihydrogen phosphate;(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one is O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.O=P([O-])(O)O.[Na+].
What is the InChIKey of sodium;dihydrogen phosphate;(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one?
The InChIKey is WTVWXOXBLQQISX-ZBHRUSISSA-M. The full InChI is InChI=1S/C6H10O6.Na.H3O4P/c7-1-2-3(8)4(9)5(10)6(11)12-2;;1-5(2,3)4/h2-5,7-10H,1H2;;(H3,1,2,3,4)/q;+1;/p-1/t2-,3-,4+,5-;;/m1../s1.
What are the key properties of sodium;dihydrogen phosphate;(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one?
sodium;dihydrogen phosphate;(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one has a molecular weight of 298.12 g/mol, XLogP of -7.57, 1 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;dihydrogen phosphate;(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one is sourced from PubChem (CID 23665288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).