(3-hydroxy-2-oxopropyl) (2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl) hydrogen phosphate

C9H19O17P3 — CID 4634718

IUPAC(3-hydroxy-2-oxopropyl) (2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl) hydrogen phosphate
SMILESO=C(CO)COP(=O)(O)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O
InChIInChI=1S/C9H19O17P3/c10-1-3(11)2-23-29(21,22)26-7-4(12)5(13)8(24-27(15,16)17)9(6(7)14)25-28(18,19)20/h4-10,12-14H,1-2H2,(H,21,22)(H2,15,16,17)(H2,18,19,20)
InChIKeyJBQPYAMQMBKZDT-UHFFFAOYSA-N
MW492.16 g/mol
LogP-3.90
Rot. Bonds10

About (3-hydroxy-2-oxopropyl) (2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl) hydrogen phosphate

(3-hydroxy-2-oxopropyl) (2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl) hydrogen phosphate (PubChem CID 4634718) has the molecular formula C9H19O17P3 and a molecular weight of 492.16 g/mol. Its IUPAC name is (3-hydroxy-2-oxopropyl) (2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl) hydrogen phosphate.

Molecular Properties

Compound Name(3-hydroxy-2-oxopropyl) (2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl) hydrogen phosphate
PubChem CID4634718
Molecular FormulaC9H19O17P3
Molecular Weight492.16 g/mol
Exact Mass491.98
IUPAC Name(3-hydroxy-2-oxopropyl) (2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl) hydrogen phosphate
SMILESO=C(CO)COP(=O)(O)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O
InChIInChI=1S/C9H19O17P3/c10-1-3(11)2-23-29(21,22)26-7-4(12)5(13)8(24-27(15,16)17)9(6(7)14)25-28(18,19)20/h4-10,12-14H,1-2H2,(H,21,22)(H2,15,16,17)(H2,18,19,20)
InChIKeyJBQPYAMQMBKZDT-UHFFFAOYSA-N
XLogP-3.90
TPSA287.27 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500492.16
LogP ≤ 5-3.90
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (3-hydroxy-2-oxopropyl) (2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl) 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

(2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl) dihydrogen phosphate
CID 477
[(1R,2R,3R,4R,5S,6S)-2,3-dihydroxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate
CID 11762822
3-aminopropyl [(1R,2R,3R,4R,5R,6S)-2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl] hydrogen phosphate
CID 10745373
hydrogen peroxide;(3-hydroxy-2-oxopropyl) dihydrogen phosphate
CID 174800501
[(1S,2S,3S,4R,5S,6S)-2-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3,4,6-triphosphonooxycyclohexyl] phosphono hydrogen phosphate
CID 53380006
methyl-[(1S,2S,3S,4S,5R,6S)-2,4,5-trihydroxy-3,6-diphosphonooxycyclohexyl]oxyphosphinic acid
CID 18659642
[(1S,2R,3R,4S,5R,6S)-2,3-dihydroxy-5,6-bis[[hydroxy(phosphonooxy)phosphoryl]oxy]-4-phosphonooxycyclohexyl] phosphono hydrogen phosphate
CID 53379639
[(1R,2R,3R,4R,5R,6S)-4,5-dihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-3,6-diphosphonooxycyclohexyl] phosphono hydrogen phosphate
CID 53379839
(2S)-2-[[hydroxy-[(2R,3S,5R,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxymethyl]butanedioic acid
CID 135852760
[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 101490616
[1-hexadecanoyloxy-2-[hydroxy-[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxyethyl] hexadecanoate
CID 10701090
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3R,5S,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 17-oxoicosanoate
CID 59522344

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2-oxopropyl) (2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl) hydrogen phosphate?
The IUPAC name of (3-hydroxy-2-oxopropyl) (2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl) hydrogen phosphate (CID 4634718) is (3-hydroxy-2-oxopropyl) (2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl) hydrogen phosphate.
What is the SMILES notation for (3-hydroxy-2-oxopropyl) (2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl) hydrogen phosphate?
The canonical SMILES for (3-hydroxy-2-oxopropyl) (2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl) hydrogen phosphate is O=C(CO)COP(=O)(O)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O.
What is the InChIKey of (3-hydroxy-2-oxopropyl) (2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl) hydrogen phosphate?
The InChIKey is JBQPYAMQMBKZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19O17P3/c10-1-3(11)2-23-29(21,22)26-7-4(12)5(13)8(24-27(15,16)17)9(6(7)14)25-28(18,19)20/h4-10,12-14H,1-2H2,(H,21,22)(H2,15,16,17)(H2,18,19,20).
What are the key properties of (3-hydroxy-2-oxopropyl) (2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl) hydrogen phosphate?
(3-hydroxy-2-oxopropyl) (2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl) hydrogen phosphate has a molecular weight of 492.16 g/mol, XLogP of -3.90, 10 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2-oxopropyl) (2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl) hydrogen phosphate is sourced from PubChem (CID 4634718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).