[(2R,3R,4S,5S)-6-[(1R,2R)-1,2-dihydroxy-3-phosphonatooxypropyl]-3,4,5-trihydroxyoxan-2-yl] phosphate

C8H14O14P2-4 — CID 90658583

IUPAC[(2R,3R,4S,5S)-6-[(1R,2R)-1,2-dihydroxy-3-phosphonatooxypropyl]-3,4,5-trihydroxyoxan-2-yl] phosphate
SMILESO=P([O-])([O-])OC[C@@H](O)[C@@H](O)C1O[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H18O14P2/c9-2(1-20-23(14,15)16)3(10)7-5(12)4(11)6(13)8(21-7)22-24(17,18)19/h2-13H,1H2,(H2,14,15,16)(H2,17,18,19)/p-4/t2-,3-,4+,5+,6-,7?,8-/m1/s1
InChIKeyWOBAQQGZCMXPPG-DYFRRQRXSA-J
MW396.13 g/mol
LogP-6.79
Rot. Bonds7

About [(2R,3R,4S,5S)-6-[(1R,2R)-1,2-dihydroxy-3-phosphonatooxypropyl]-3,4,5-trihydroxyoxan-2-yl] phosphate

[(2R,3R,4S,5S)-6-[(1R,2R)-1,2-dihydroxy-3-phosphonatooxypropyl]-3,4,5-trihydroxyoxan-2-yl] phosphate (PubChem CID 90658583) has the molecular formula C8H14O14P2-4 and a molecular weight of 396.13 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-6-[(1R,2R)-1,2-dihydroxy-3-phosphonatooxypropyl]-3,4,5-trihydroxyoxan-2-yl] phosphate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-6-[(1R,2R)-1,2-dihydroxy-3-phosphonatooxypropyl]-3,4,5-trihydroxyoxan-2-yl] phosphate
PubChem CID90658583
Molecular FormulaC8H14O14P2-4
Molecular Weight396.13 g/mol
Exact Mass395.99
IUPAC Name[(2R,3R,4S,5S)-6-[(1R,2R)-1,2-dihydroxy-3-phosphonatooxypropyl]-3,4,5-trihydroxyoxan-2-yl] phosphate
SMILESO=P([O-])([O-])OC[C@@H](O)[C@@H](O)C1O[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H18O14P2/c9-2(1-20-23(14,15)16)3(10)7-5(12)4(11)6(13)8(21-7)22-24(17,18)19/h2-13H,1H2,(H2,14,15,16)(H2,17,18,19)/p-4/t2-,3-,4+,5+,6-,7?,8-/m1/s1
InChIKeyWOBAQQGZCMXPPG-DYFRRQRXSA-J
XLogP-6.79
TPSA255.22 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.13
LogP ≤ 5-6.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S)-6-[(1R,2R)-1,2-dihydroxy-3-phosphonatooxypropyl]-3,4,5-trihydroxyoxan-2-yl] phosphate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-6-[(1R,2R)-1,2-dihydroxy-3-phosphonatooxypropyl]-3,4,5-trihydroxyoxan-2-yl] phosphate?
The IUPAC name of [(2R,3R,4S,5S)-6-[(1R,2R)-1,2-dihydroxy-3-phosphonatooxypropyl]-3,4,5-trihydroxyoxan-2-yl] phosphate (CID 90658583) is [(2R,3R,4S,5S)-6-[(1R,2R)-1,2-dihydroxy-3-phosphonatooxypropyl]-3,4,5-trihydroxyoxan-2-yl] phosphate.
What is the SMILES notation for [(2R,3R,4S,5S)-6-[(1R,2R)-1,2-dihydroxy-3-phosphonatooxypropyl]-3,4,5-trihydroxyoxan-2-yl] phosphate?
The canonical SMILES for [(2R,3R,4S,5S)-6-[(1R,2R)-1,2-dihydroxy-3-phosphonatooxypropyl]-3,4,5-trihydroxyoxan-2-yl] phosphate is O=P([O-])([O-])OC[C@@H](O)[C@@H](O)C1O[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3R,4S,5S)-6-[(1R,2R)-1,2-dihydroxy-3-phosphonatooxypropyl]-3,4,5-trihydroxyoxan-2-yl] phosphate?
The InChIKey is WOBAQQGZCMXPPG-DYFRRQRXSA-J. The full InChI is InChI=1S/C8H18O14P2/c9-2(1-20-23(14,15)16)3(10)7-5(12)4(11)6(13)8(21-7)22-24(17,18)19/h2-13H,1H2,(H2,14,15,16)(H2,17,18,19)/p-4/t2-,3-,4+,5+,6-,7?,8-/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-6-[(1R,2R)-1,2-dihydroxy-3-phosphonatooxypropyl]-3,4,5-trihydroxyoxan-2-yl] phosphate?
[(2R,3R,4S,5S)-6-[(1R,2R)-1,2-dihydroxy-3-phosphonatooxypropyl]-3,4,5-trihydroxyoxan-2-yl] phosphate has a molecular weight of 396.13 g/mol, XLogP of -6.79, 7 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-6-[(1R,2R)-1,2-dihydroxy-3-phosphonatooxypropyl]-3,4,5-trihydroxyoxan-2-yl] phosphate is sourced from PubChem (CID 90658583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).