[(3R,4R,5S)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl] phosphono hydrogen phosphate

C6H14O11P2 — CID 87650942

IUPAC[(3R,4R,5S)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl] phosphono hydrogen phosphate
SMILESC[C@@H](O)[C@@H]1OC(OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@H]1O
InChIInChI=1S/C6H14O11P2/c1-2(7)5-3(8)4(9)6(15-5)16-19(13,14)17-18(10,11)12/h2-9H,1H3,(H,13,14)(H2,10,11,12)/t2-,3-,4-,5+,6?/m1/s1
InChIKeyWBPGSQHEVHJRBL-RSVSWTKNSA-N
MW324.12 g/mol
LogP-1.96
Rot. Bonds5

About [(3R,4R,5S)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl] phosphono hydrogen phosphate

[(3R,4R,5S)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl] phosphono hydrogen phosphate (PubChem CID 87650942) has the molecular formula C6H14O11P2 and a molecular weight of 324.12 g/mol. Its IUPAC name is [(3R,4R,5S)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(3R,4R,5S)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl] phosphono hydrogen phosphate
PubChem CID87650942
Molecular FormulaC6H14O11P2
Molecular Weight324.12 g/mol
Exact Mass324.00
IUPAC Name[(3R,4R,5S)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl] phosphono hydrogen phosphate
SMILESC[C@@H](O)[C@@H]1OC(OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@H]1O
InChIInChI=1S/C6H14O11P2/c1-2(7)5-3(8)4(9)6(15-5)16-19(13,14)17-18(10,11)12/h2-9H,1H3,(H,13,14)(H2,10,11,12)/t2-,3-,4-,5+,6?/m1/s1
InChIKeyWBPGSQHEVHJRBL-RSVSWTKNSA-N
XLogP-1.96
TPSA183.21 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.12
LogP ≤ 5-1.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3R,4R,5S)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl] phosphono hydrogen 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

phosphono [(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CID 18657738
[(2S,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl] dihydrogen phosphate
CID 101460402
[3,4-dihydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxyoxolan-2-yl]methyl phosphate
CID 171319492
[(2R)-2-hydroxy-2-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethyl]phosphonic acid
CID 10782771
phosphono [(1R,2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[hydroxy(phosphonooxy)phosphoryl]oxycyclohexyl] hydrogen phosphate
CID 87791385
[(2S,4S,5S)-6-[(1R)-2-(2-aminoethoxy)-1-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate
CID 155630587
(2R,3S,4S,5R)-5-[(1S)-1-hydroxyethyl]oxolane-2,3,4-triol
CID 22885266
pentasodium;[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-phosphonooxyoxolan-2-yl] phosphono hydrogen phosphate
CID 175807194
[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl] dihydrogen phosphate
CID 14311455
[(3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] phosphate
CID 46878581
actinium;(2R,4R,5S)-5-[(1S)-1-hydroxyethyl]oxolane-2,3,4-triol
CID 58666535
[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl] phosphono hydrogen phosphate
CID 14389199

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl] phosphono hydrogen phosphate?
The IUPAC name of [(3R,4R,5S)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl] phosphono hydrogen phosphate (CID 87650942) is [(3R,4R,5S)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl] phosphono hydrogen phosphate.
What is the SMILES notation for [(3R,4R,5S)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl] phosphono hydrogen phosphate?
The canonical SMILES for [(3R,4R,5S)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl] phosphono hydrogen phosphate is C[C@@H](O)[C@@H]1OC(OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@H]1O.
What is the InChIKey of [(3R,4R,5S)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl] phosphono hydrogen phosphate?
The InChIKey is WBPGSQHEVHJRBL-RSVSWTKNSA-N. The full InChI is InChI=1S/C6H14O11P2/c1-2(7)5-3(8)4(9)6(15-5)16-19(13,14)17-18(10,11)12/h2-9H,1H3,(H,13,14)(H2,10,11,12)/t2-,3-,4-,5+,6?/m1/s1.
What are the key properties of [(3R,4R,5S)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl] phosphono hydrogen phosphate?
[(3R,4R,5S)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl] phosphono hydrogen phosphate has a molecular weight of 324.12 g/mol, XLogP of -1.96, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl] phosphono hydrogen phosphate is sourced from PubChem (CID 87650942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).