sodium;[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate;hydrate

C6H15NaO13P2 — CID 170842263

IUPACsodium;[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate;hydrate
SMILESO.O=P([O-])(O)OC[C@H]1O[C@@](CO)(OP(=O)(O)O)[C@@H](O)[C@@H]1O.[Na+]
InChIInChI=1S/C6H14O12P2.Na.H2O/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12;;/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15);;1H2/q;+1;/p-1/t3-,4-,5+,6+;;/m1../s1
InChIKeyOTPBKMCKEQOCPM-WMUOJARJSA-M
MW380.11 g/mol
LogP-7.44
Rot. Bonds6

About sodium;[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate;hydrate

sodium;[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate;hydrate (PubChem CID 170842263) has the molecular formula C6H15NaO13P2 and a molecular weight of 380.11 g/mol. Its IUPAC name is sodium;[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate;hydrate.

Molecular Properties

Compound Namesodium;[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate;hydrate
PubChem CID170842263
Molecular FormulaC6H15NaO13P2
Molecular Weight380.11 g/mol
Exact Mass379.99
IUPAC Namesodium;[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate;hydrate
SMILESO.O=P([O-])(O)OC[C@H]1O[C@@](CO)(OP(=O)(O)O)[C@@H](O)[C@@H]1O.[Na+]
InChIInChI=1S/C6H14O12P2.Na.H2O/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12;;/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15);;1H2/q;+1;/p-1/t3-,4-,5+,6+;;/m1../s1
InChIKeyOTPBKMCKEQOCPM-WMUOJARJSA-M
XLogP-7.44
TPSA237.77 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.11
LogP ≤ 5-7.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

sodium;[(2S,3S,4S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(phosphonooxymethyl)oxolan-2-yl] hydrogen phosphate;hydrate
CID 155802576
[(2S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(phosphonooxymethyl)oxolan-2-yl] dihydrogen phosphate
CID 5460366
barium(2+);[(2S,3R,4R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl phosphate
CID 133126663
[(2R,3R,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 24802142
sodium;[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate;hydride
CID 173122426
[6-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate
CID 72787409
(3S,4S,5R)-2,3,4-trihydroxy-5-(phosphonooxymethyl)oxolane-2-carboxylic acid
CID 56627390
[(2R,3S,4S)-3,4,5-trihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]methyl phosphate
CID 21125049
[(2R,3S,4R)-3,4,5-trihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]methyl phosphate
CID 135053793
[(2R,3S,4S)-3,4,5-trihydroxy-5-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 135075716
O-methylhydroxylamine;[(2R,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 67127490
[(2R,3S,4R,5R,6R)-3,4,6-trihydroxy-2-(hydroxymethyl)-5-[(2-iodoacetyl)amino]oxan-2-yl] dihydrogen phosphate
CID 141101287

Frequently Asked Questions

What is the IUPAC name of sodium;[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate;hydrate?
The IUPAC name of sodium;[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate;hydrate (CID 170842263) is sodium;[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate;hydrate.
What is the SMILES notation for sodium;[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate;hydrate?
The canonical SMILES for sodium;[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate;hydrate is O.O=P([O-])(O)OC[C@H]1O[C@@](CO)(OP(=O)(O)O)[C@@H](O)[C@@H]1O.[Na+].
What is the InChIKey of sodium;[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate;hydrate?
The InChIKey is OTPBKMCKEQOCPM-WMUOJARJSA-M. The full InChI is InChI=1S/C6H14O12P2.Na.H2O/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12;;/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15);;1H2/q;+1;/p-1/t3-,4-,5+,6+;;/m1../s1.
What are the key properties of sodium;[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate;hydrate?
sodium;[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate;hydrate has a molecular weight of 380.11 g/mol, XLogP of -7.44, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate;hydrate is sourced from PubChem (CID 170842263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).