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

C14H19BrClN2O9P — CID 90471036

IUPACazane;(5-bromo-4-chloro-1H-indol-3-yl) [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
SMILESN.O=P(O)(Oc1c[nH]c2ccc(Br)c(Cl)c12)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H16BrClNO9P.H3N/c15-4-1-2-5-7(8(4)16)6(3-17-5)25-27(23,24)26-14-12(21)10(19)9(18)11(20)13(14)22;/h1-3,9-14,17-22H,(H,23,24);1H3/t9?,10-,11+,12-,13-,14?;/m1./s1
InChIKeyHIFQQHVVHCJEPZ-STHBLVJOSA-N
MW505.64 g/mol
LogP0.43
Rot. Bonds4

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

azane;(5-bromo-4-chloro-1H-indol-3-yl) [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate (PubChem CID 90471036) has the molecular formula C14H19BrClN2O9P and a molecular weight of 505.64 g/mol. Its IUPAC name is azane;(5-bromo-4-chloro-1H-indol-3-yl) [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate.

Molecular Properties

Compound Nameazane;(5-bromo-4-chloro-1H-indol-3-yl) [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
PubChem CID90471036
Molecular FormulaC14H19BrClN2O9P
Molecular Weight505.64 g/mol
Exact Mass503.97
IUPAC Nameazane;(5-bromo-4-chloro-1H-indol-3-yl) [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
SMILESN.O=P(O)(Oc1c[nH]c2ccc(Br)c(Cl)c12)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H16BrClNO9P.H3N/c15-4-1-2-5-7(8(4)16)6(3-17-5)25-27(23,24)26-14-12(21)10(19)9(18)11(20)13(14)22;/h1-3,9-14,17-22H,(H,23,24);1H3/t9?,10-,11+,12-,13-,14?;/m1./s1
InChIKeyHIFQQHVVHCJEPZ-STHBLVJOSA-N
XLogP0.43
TPSA207.70 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.64
LogP ≤ 50.43
H-Bond Donors ≤ 58
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 azane;(5-bromo-4-chloro-1H-indol-3-yl) [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate?
The IUPAC name of azane;(5-bromo-4-chloro-1H-indol-3-yl) [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate (CID 90471036) is azane;(5-bromo-4-chloro-1H-indol-3-yl) [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate.
What is the SMILES notation for azane;(5-bromo-4-chloro-1H-indol-3-yl) [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate?
The canonical SMILES for azane;(5-bromo-4-chloro-1H-indol-3-yl) [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate is N.O=P(O)(Oc1c[nH]c2ccc(Br)c(Cl)c12)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O.
What is the InChIKey of azane;(5-bromo-4-chloro-1H-indol-3-yl) [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate?
The InChIKey is HIFQQHVVHCJEPZ-STHBLVJOSA-N. The full InChI is InChI=1S/C14H16BrClNO9P.H3N/c15-4-1-2-5-7(8(4)16)6(3-17-5)25-27(23,24)26-14-12(21)10(19)9(18)11(20)13(14)22;/h1-3,9-14,17-22H,(H,23,24);1H3/t9?,10-,11+,12-,13-,14?;/m1./s1.
What are the key properties of azane;(5-bromo-4-chloro-1H-indol-3-yl) [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate?
azane;(5-bromo-4-chloro-1H-indol-3-yl) [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate has a molecular weight of 505.64 g/mol, XLogP of 0.43, 4 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for azane;(5-bromo-4-chloro-1H-indol-3-yl) [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate is sourced from PubChem (CID 90471036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).