[(2S,3R,5S,6S)-1-(2,3-dihydroxypropyl)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate

C9H19O11P — CID 57370438

IUPAC[(2S,3R,5S,6S)-1-(2,3-dihydroxypropyl)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate
SMILESO=P(O)(O)OC1(CC(O)CO)[C@@H](O)[C@H](O)C(O)[C@H](O)[C@@H]1O
InChIInChI=1S/C9H19O11P/c10-2-3(11)1-9(20-21(17,18)19)7(15)5(13)4(12)6(14)8(9)16/h3-8,10-16H,1-2H2,(H2,17,18,19)/t3?,4?,5-,6+,7-,8-,9?/m0/s1
InChIKeyRSUBPDSBRWYXPO-LIPDPKNMSA-N
MW334.21 g/mol
LogP-4.60
Rot. Bonds5

About [(2S,3R,5S,6S)-1-(2,3-dihydroxypropyl)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate

[(2S,3R,5S,6S)-1-(2,3-dihydroxypropyl)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate (PubChem CID 57370438) has the molecular formula C9H19O11P and a molecular weight of 334.21 g/mol. Its IUPAC name is [(2S,3R,5S,6S)-1-(2,3-dihydroxypropyl)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S,3R,5S,6S)-1-(2,3-dihydroxypropyl)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate
PubChem CID57370438
Molecular FormulaC9H19O11P
Molecular Weight334.21 g/mol
Exact Mass334.07
IUPAC Name[(2S,3R,5S,6S)-1-(2,3-dihydroxypropyl)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate
SMILESO=P(O)(O)OC1(CC(O)CO)[C@@H](O)[C@H](O)C(O)[C@H](O)[C@@H]1O
InChIInChI=1S/C9H19O11P/c10-2-3(11)1-9(20-21(17,18)19)7(15)5(13)4(12)6(14)8(9)16/h3-8,10-16H,1-2H2,(H2,17,18,19)/t3?,4?,5-,6+,7-,8-,9?/m0/s1
InChIKeyRSUBPDSBRWYXPO-LIPDPKNMSA-N
XLogP-4.60
TPSA208.37 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.21
LogP ≤ 5-4.60
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5S,6S)-1-(2,3-dihydroxypropyl)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate?
The IUPAC name of [(2S,3R,5S,6S)-1-(2,3-dihydroxypropyl)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate (CID 57370438) is [(2S,3R,5S,6S)-1-(2,3-dihydroxypropyl)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate.
What is the SMILES notation for [(2S,3R,5S,6S)-1-(2,3-dihydroxypropyl)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate?
The canonical SMILES for [(2S,3R,5S,6S)-1-(2,3-dihydroxypropyl)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate is O=P(O)(O)OC1(CC(O)CO)[C@@H](O)[C@H](O)C(O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3R,5S,6S)-1-(2,3-dihydroxypropyl)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate?
The InChIKey is RSUBPDSBRWYXPO-LIPDPKNMSA-N. The full InChI is InChI=1S/C9H19O11P/c10-2-3(11)1-9(20-21(17,18)19)7(15)5(13)4(12)6(14)8(9)16/h3-8,10-16H,1-2H2,(H2,17,18,19)/t3?,4?,5-,6+,7-,8-,9?/m0/s1.
What are the key properties of [(2S,3R,5S,6S)-1-(2,3-dihydroxypropyl)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate?
[(2S,3R,5S,6S)-1-(2,3-dihydroxypropyl)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate has a molecular weight of 334.21 g/mol, XLogP of -4.60, 5 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5S,6S)-1-(2,3-dihydroxypropyl)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate is sourced from PubChem (CID 57370438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).