dicalcium;hydride;[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] dihydrogen phosphate

C5H17Ca2O8P — CID 173279543

IUPACdicalcium;hydride;[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] dihydrogen phosphate
SMILESO=P(O)(O)OC[C@H](O)[C@@H](O)[C@H](O)CO.[Ca+2].[Ca+2].[H-].[H-].[H-].[H-]
InChIInChI=1S/C5H13O8P.2Ca.4H/c6-1-3(7)5(9)4(8)2-13-14(10,11)12;;;;;;/h3-9H,1-2H2,(H2,10,11,12);;;;;;/q;2*+2;4*-1/t3-,4+,5+;;;;;;/m1....../s1
InChIKeyRDYIRSVGZBIPBX-NSUKFPOZSA-N
MW316.31 g/mol
LogP-3.14
Rot. Bonds6

About dicalcium;hydride;[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] dihydrogen phosphate

dicalcium;hydride;[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] dihydrogen phosphate (PubChem CID 173279543) has the molecular formula C5H17Ca2O8P and a molecular weight of 316.31 g/mol. Its IUPAC name is dicalcium;hydride;[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] dihydrogen phosphate.

Molecular Properties

Compound Namedicalcium;hydride;[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] dihydrogen phosphate
PubChem CID173279543
Molecular FormulaC5H17Ca2O8P
Molecular Weight316.31 g/mol
Exact Mass315.99
IUPAC Namedicalcium;hydride;[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] dihydrogen phosphate
SMILESO=P(O)(O)OC[C@H](O)[C@@H](O)[C@H](O)CO.[Ca+2].[Ca+2].[H-].[H-].[H-].[H-]
InChIInChI=1S/C5H13O8P.2Ca.4H/c6-1-3(7)5(9)4(8)2-13-14(10,11)12;;;;;;/h3-9H,1-2H2,(H2,10,11,12);;;;;;/q;2*+2;4*-1/t3-,4+,5+;;;;;;/m1....../s1
InChIKeyRDYIRSVGZBIPBX-NSUKFPOZSA-N
XLogP-3.14
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.31
LogP ≤ 5-3.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dicalcium;hydride;[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,4S)-2,3,4,5-tetrahydroxypentyl] [(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] hydrogen phosphate
CID 91851104
2,3,4,5,6-pentahydroxyhexanal;(2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate
CID 170312997
sodium;hydride;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] dihydrogen phosphate
CID 173404445
[(2R,3R)-3-amino-2,4-dihydroxybutyl] dihydrogen phosphate
CID 89155758
(6-amino-2,3,4,5-tetrahydroxyhexyl) dihydrogen phosphate
CID 175109402
trimagnesium;2,3-dihydroxypropyl dihydrogen phosphate;hydride
CID 174390583
2,3,4,5,6-pentahydroxyhexanoic acid;(2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate
CID 175010612
[(2R,3R,4S,5R)-2-amino-3,4,5-trihydroxy-6-phosphonooxyhexyl] dihydrogen phosphate
CID 156618029
2,3,4-trihydroxy-5-phosphonooxypentanoic acid
CID 3283969
[(2R,3R,4R)-2,3,4-trihydroxy-5-oxo(513C)pentyl] dihydrogen phosphate
CID 14029335
barium(2+);[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] phosphate
CID 117072657
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate
CID 87521417

Frequently Asked Questions

What is the IUPAC name of dicalcium;hydride;[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] dihydrogen phosphate?
The IUPAC name of dicalcium;hydride;[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] dihydrogen phosphate (CID 173279543) is dicalcium;hydride;[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] dihydrogen phosphate.
What is the SMILES notation for dicalcium;hydride;[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] dihydrogen phosphate?
The canonical SMILES for dicalcium;hydride;[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] dihydrogen phosphate is O=P(O)(O)OC[C@H](O)[C@@H](O)[C@H](O)CO.[Ca+2].[Ca+2].[H-].[H-].[H-].[H-].
What is the InChIKey of dicalcium;hydride;[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] dihydrogen phosphate?
The InChIKey is RDYIRSVGZBIPBX-NSUKFPOZSA-N. The full InChI is InChI=1S/C5H13O8P.2Ca.4H/c6-1-3(7)5(9)4(8)2-13-14(10,11)12;;;;;;/h3-9H,1-2H2,(H2,10,11,12);;;;;;/q;2*+2;4*-1/t3-,4+,5+;;;;;;/m1....../s1.
What are the key properties of dicalcium;hydride;[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] dihydrogen phosphate?
dicalcium;hydride;[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] dihydrogen phosphate has a molecular weight of 316.31 g/mol, XLogP of -3.14, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dicalcium;hydride;[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] dihydrogen phosphate is sourced from PubChem (CID 173279543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).