[(2S,3R)-2,3-dihydroxy-4-oxo(1,2,3-13C3)pentyl] dihydrogen phosphate

C5H11O7P — CID 135481610

IUPAC[(2S,3R)-2,3-dihydroxy-4-oxo(1,2,3-13C3)pentyl] dihydrogen phosphate
SMILESCC(=O)[13C@H](O)[13C@@H](O)[13CH2]OP(=O)(O)O
InChIInChI=1S/C5H11O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h4-5,7-8H,2H2,1H3,(H2,9,10,11)/t4-,5-/m0/s1/i2+1,4+1,5+1
InChIKeyAJPADPZSRRUGHI-IQPSTOCYSA-N
MW217.09 g/mol
LogP-1.59
Rot. Bonds5

About [(2S,3R)-2,3-dihydroxy-4-oxo(1,2,3-13C3)pentyl] dihydrogen phosphate

[(2S,3R)-2,3-dihydroxy-4-oxo(1,2,3-13C3)pentyl] dihydrogen phosphate (PubChem CID 135481610) has the molecular formula C5H11O7P and a molecular weight of 217.09 g/mol. Its IUPAC name is [(2S,3R)-2,3-dihydroxy-4-oxo(1,2,3-13C3)pentyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S,3R)-2,3-dihydroxy-4-oxo(1,2,3-13C3)pentyl] dihydrogen phosphate
PubChem CID135481610
Molecular FormulaC5H11O7P
Molecular Weight217.09 g/mol
Exact Mass217.03
IUPAC Name[(2S,3R)-2,3-dihydroxy-4-oxo(1,2,3-13C3)pentyl] dihydrogen phosphate
SMILESCC(=O)[13C@H](O)[13C@@H](O)[13CH2]OP(=O)(O)O
InChIInChI=1S/C5H11O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h4-5,7-8H,2H2,1H3,(H2,9,10,11)/t4-,5-/m0/s1/i2+1,4+1,5+1
InChIKeyAJPADPZSRRUGHI-IQPSTOCYSA-N
XLogP-1.59
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.09
LogP ≤ 5-1.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S,3R)-2,3-dihydroxy-4-oxo(1,2,3-13C3)pentyl] 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)-2,3-dihydroxy-4-oxo(1,2,3-13C3)pentyl] dihydrogen phosphate
CID 10656380
[(2R,3S)-2,3-dihydroxy-4-oxo(1,2,3,4,5-13C5)pentyl] dihydrogen phosphate
CID 10822726
[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxoheptyl] dihydrogen phosphate
CID 15942876
[(2R,3R)-2,3-dihydroxy-4-methylpent-4-enyl] dihydrogen phosphate
CID 88886753
[(2S,3S)-2,3-dihydroxy-4-oxo-5-phosphonooxypentyl] dihydrogen phosphate
CID 53481986
[(2R,3S)-5,5,5-trifluoro-2,3-dihydroxy-4-oxopentyl] dihydrogen phosphate
CID 11300138
[(2R,3S)-2,3-dihydroxy-4-methoxybutyl] dihydrogen phosphate
CID 54421134
2,3,4-trihydroxy-5-phosphonooxypentanoic acid
CID 3283969
[(2R,3R,4S)-2,3,4-trihydroxy-5-oxoheptyl] dihydrogen phosphate
CID 102452330
3,4-dihydroxy-5-methoxypentan-2-one
CID 126497812
[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxooctyl] dihydrogen phosphate
CID 132606689
[(3S,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl] hydroxy hydrogen phosphate
CID 171125487

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2,3-dihydroxy-4-oxo(1,2,3-13C3)pentyl] dihydrogen phosphate?
The IUPAC name of [(2S,3R)-2,3-dihydroxy-4-oxo(1,2,3-13C3)pentyl] dihydrogen phosphate (CID 135481610) is [(2S,3R)-2,3-dihydroxy-4-oxo(1,2,3-13C3)pentyl] dihydrogen phosphate.
What is the SMILES notation for [(2S,3R)-2,3-dihydroxy-4-oxo(1,2,3-13C3)pentyl] dihydrogen phosphate?
The canonical SMILES for [(2S,3R)-2,3-dihydroxy-4-oxo(1,2,3-13C3)pentyl] dihydrogen phosphate is CC(=O)[13C@H](O)[13C@@H](O)[13CH2]OP(=O)(O)O.
What is the InChIKey of [(2S,3R)-2,3-dihydroxy-4-oxo(1,2,3-13C3)pentyl] dihydrogen phosphate?
The InChIKey is AJPADPZSRRUGHI-IQPSTOCYSA-N. The full InChI is InChI=1S/C5H11O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h4-5,7-8H,2H2,1H3,(H2,9,10,11)/t4-,5-/m0/s1/i2+1,4+1,5+1.
What are the key properties of [(2S,3R)-2,3-dihydroxy-4-oxo(1,2,3-13C3)pentyl] dihydrogen phosphate?
[(2S,3R)-2,3-dihydroxy-4-oxo(1,2,3-13C3)pentyl] dihydrogen phosphate has a molecular weight of 217.09 g/mol, XLogP of -1.59, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2,3-dihydroxy-4-oxo(1,2,3-13C3)pentyl] dihydrogen phosphate is sourced from PubChem (CID 135481610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).