[(2R,3R,4S)-2,3,4-trihydroxy-4-(oxiran-2-yl)butyl] dihydrogen phosphate

C6H13O8P — CID 10681714

IUPAC[(2R,3R,4S)-2,3,4-trihydroxy-4-(oxiran-2-yl)butyl] dihydrogen phosphate
SMILESO=P(O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)C1CO1
InChIInChI=1S/C6H13O8P/c7-3(1-14-15(10,11)12)5(8)6(9)4-2-13-4/h3-9H,1-2H2,(H2,10,11,12)/t3-,4?,5-,6-/m1/s1
InChIKeyBNBCMJGTIADLOR-UEPKTDPCSA-N
MW244.14 g/mol
LogP-2.42
Rot. Bonds6

About [(2R,3R,4S)-2,3,4-trihydroxy-4-(oxiran-2-yl)butyl] dihydrogen phosphate

[(2R,3R,4S)-2,3,4-trihydroxy-4-(oxiran-2-yl)butyl] dihydrogen phosphate (PubChem CID 10681714) has the molecular formula C6H13O8P and a molecular weight of 244.14 g/mol. Its IUPAC name is [(2R,3R,4S)-2,3,4-trihydroxy-4-(oxiran-2-yl)butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4S)-2,3,4-trihydroxy-4-(oxiran-2-yl)butyl] dihydrogen phosphate
PubChem CID10681714
Molecular FormulaC6H13O8P
Molecular Weight244.14 g/mol
Exact Mass244.03
IUPAC Name[(2R,3R,4S)-2,3,4-trihydroxy-4-(oxiran-2-yl)butyl] dihydrogen phosphate
SMILESO=P(O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)C1CO1
InChIInChI=1S/C6H13O8P/c7-3(1-14-15(10,11)12)5(8)6(9)4-2-13-4/h3-9H,1-2H2,(H2,10,11,12)/t3-,4?,5-,6-/m1/s1
InChIKeyBNBCMJGTIADLOR-UEPKTDPCSA-N
XLogP-2.42
TPSA139.98 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.14
LogP ≤ 5-2.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S)-2,3,4-trihydroxy-4-(oxiran-2-yl)butyl] 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

(6-amino-2,3,4,5-tetrahydroxyhexyl) dihydrogen phosphate
CID 175109402
[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxoheptyl] dihydrogen phosphate
CID 15942876
[(2R,3S)-2,3-dihydroxy-4-methoxybutyl] dihydrogen phosphate
CID 54421134
2,3,4-trihydroxy-5-phosphonooxypentanoic acid
CID 3283969
[(2R,3R,4R)-2,3,4-trihydroxy-5-oxo(513C)pentyl] dihydrogen phosphate
CID 14029335
[(2R,3R,4S,5R)-2-amino-3,4,5-trihydroxy-6-phosphonooxyhexyl] dihydrogen phosphate
CID 156618029
dicalcium;hydride;[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] dihydrogen phosphate
CID 173279543
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate
CID 87521417
CID 89401296
CID 89401296
GLUCONIC ACID 6-(DIHYDROGEN PHOSPHATE), BARIUM SALT
CID 126960458
[(3S,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexyl] dihydrogen phosphate
CID 45109785
(6-fluoro-2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate
CID 175056862

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-2,3,4-trihydroxy-4-(oxiran-2-yl)butyl] dihydrogen phosphate?
The IUPAC name of [(2R,3R,4S)-2,3,4-trihydroxy-4-(oxiran-2-yl)butyl] dihydrogen phosphate (CID 10681714) is [(2R,3R,4S)-2,3,4-trihydroxy-4-(oxiran-2-yl)butyl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3R,4S)-2,3,4-trihydroxy-4-(oxiran-2-yl)butyl] dihydrogen phosphate?
The canonical SMILES for [(2R,3R,4S)-2,3,4-trihydroxy-4-(oxiran-2-yl)butyl] dihydrogen phosphate is O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)C1CO1.
What is the InChIKey of [(2R,3R,4S)-2,3,4-trihydroxy-4-(oxiran-2-yl)butyl] dihydrogen phosphate?
The InChIKey is BNBCMJGTIADLOR-UEPKTDPCSA-N. The full InChI is InChI=1S/C6H13O8P/c7-3(1-14-15(10,11)12)5(8)6(9)4-2-13-4/h3-9H,1-2H2,(H2,10,11,12)/t3-,4?,5-,6-/m1/s1.
What are the key properties of [(2R,3R,4S)-2,3,4-trihydroxy-4-(oxiran-2-yl)butyl] dihydrogen phosphate?
[(2R,3R,4S)-2,3,4-trihydroxy-4-(oxiran-2-yl)butyl] dihydrogen phosphate has a molecular weight of 244.14 g/mol, XLogP of -2.42, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-2,3,4-trihydroxy-4-(oxiran-2-yl)butyl] dihydrogen phosphate is sourced from PubChem (CID 10681714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).