[(2S,3S,5R,6S)-1-(5-bromo-4-chloro-1H-indol-3-yl)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate

C14H16BrClNO9P — CID 67541642

IUPAC[(2S,3S,5R,6S)-1-(5-bromo-4-chloro-1H-indol-3-yl)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate
SMILESO=P(O)(O)OC1(c2c[nH]c3ccc(Br)c(Cl)c23)[C@@H](O)[C@H](O)C(O)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H16BrClNO9P/c15-5-1-2-6-7(8(5)16)4(3-17-6)14(26-27(23,24)25)12(21)10(19)9(18)11(20)13(14)22/h1-3,9-13,17-22H,(H2,23,24,25)/t9?,10-,11+,12-,13-,14?/m0/s1
InChIKeyCPSZHHLOEXEOBS-OBYRSOGISA-N
MW488.61 g/mol
LogP-0.29
Rot. Bonds3

About [(2S,3S,5R,6S)-1-(5-bromo-4-chloro-1H-indol-3-yl)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate

[(2S,3S,5R,6S)-1-(5-bromo-4-chloro-1H-indol-3-yl)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate (PubChem CID 67541642) has the molecular formula C14H16BrClNO9P and a molecular weight of 488.61 g/mol. Its IUPAC name is [(2S,3S,5R,6S)-1-(5-bromo-4-chloro-1H-indol-3-yl)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S,3S,5R,6S)-1-(5-bromo-4-chloro-1H-indol-3-yl)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate
PubChem CID67541642
Molecular FormulaC14H16BrClNO9P
Molecular Weight488.61 g/mol
Exact Mass486.94
IUPAC Name[(2S,3S,5R,6S)-1-(5-bromo-4-chloro-1H-indol-3-yl)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate
SMILESO=P(O)(O)OC1(c2c[nH]c3ccc(Br)c(Cl)c23)[C@@H](O)[C@H](O)C(O)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H16BrClNO9P/c15-5-1-2-6-7(8(5)16)4(3-17-6)14(26-27(23,24)25)12(21)10(19)9(18)11(20)13(14)22/h1-3,9-13,17-22H,(H2,23,24,25)/t9?,10-,11+,12-,13-,14?/m0/s1
InChIKeyCPSZHHLOEXEOBS-OBYRSOGISA-N
XLogP-0.29
TPSA183.70 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.61
LogP ≤ 5-0.29
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

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,3S,5R,6S)-1-(5-bromo-4-chloro-1H-indol-3-yl)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate?
The IUPAC name of [(2S,3S,5R,6S)-1-(5-bromo-4-chloro-1H-indol-3-yl)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate (CID 67541642) is [(2S,3S,5R,6S)-1-(5-bromo-4-chloro-1H-indol-3-yl)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate.
What is the SMILES notation for [(2S,3S,5R,6S)-1-(5-bromo-4-chloro-1H-indol-3-yl)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate?
The canonical SMILES for [(2S,3S,5R,6S)-1-(5-bromo-4-chloro-1H-indol-3-yl)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate is O=P(O)(O)OC1(c2c[nH]c3ccc(Br)c(Cl)c23)[C@@H](O)[C@H](O)C(O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3S,5R,6S)-1-(5-bromo-4-chloro-1H-indol-3-yl)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate?
The InChIKey is CPSZHHLOEXEOBS-OBYRSOGISA-N. The full InChI is InChI=1S/C14H16BrClNO9P/c15-5-1-2-6-7(8(5)16)4(3-17-6)14(26-27(23,24)25)12(21)10(19)9(18)11(20)13(14)22/h1-3,9-13,17-22H,(H2,23,24,25)/t9?,10-,11+,12-,13-,14?/m0/s1.
What are the key properties of [(2S,3S,5R,6S)-1-(5-bromo-4-chloro-1H-indol-3-yl)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate?
[(2S,3S,5R,6S)-1-(5-bromo-4-chloro-1H-indol-3-yl)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate has a molecular weight of 488.61 g/mol, XLogP of -0.29, 3 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R,6S)-1-(5-bromo-4-chloro-1H-indol-3-yl)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate is sourced from PubChem (CID 67541642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).