1H-indol-3-ol;[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate

C14H20NO10P — CID 68719975

IUPAC1H-indol-3-ol;[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate
SMILESO=P(O)(O)OC1[C@@H](O)[C@H](O)C(O)[C@H](O)[C@@H]1O.Oc1c[nH]c2ccccc12
InChIInChI=1S/C8H7NO.C6H13O9P/c10-8-5-9-7-4-2-1-3-6(7)8;7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-5,9-10H;1-11H,(H2,12,13,14)/t;1?,2-,3+,4-,5-,6?/m.0/s1
InChIKeyBVIABHOFIDNQIF-LAWCLGGESA-N
MW393.29 g/mol
LogP-1.84
Rot. Bonds2

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

1H-indol-3-ol;[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate (PubChem CID 68719975) has the molecular formula C14H20NO10P and a molecular weight of 393.29 g/mol. Its IUPAC name is 1H-indol-3-ol;[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate.

Molecular Properties

Compound Name1H-indol-3-ol;[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate
PubChem CID68719975
Molecular FormulaC14H20NO10P
Molecular Weight393.29 g/mol
Exact Mass393.08
IUPAC Name1H-indol-3-ol;[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate
SMILESO=P(O)(O)OC1[C@@H](O)[C@H](O)C(O)[C@H](O)[C@@H]1O.Oc1c[nH]c2ccccc12
InChIInChI=1S/C8H7NO.C6H13O9P/c10-8-5-9-7-4-2-1-3-6(7)8;7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-5,9-10H;1-11H,(H2,12,13,14)/t;1?,2-,3+,4-,5-,6?/m.0/s1
InChIKeyBVIABHOFIDNQIF-LAWCLGGESA-N
XLogP-1.84
TPSA203.93 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.29
LogP ≤ 5-1.84
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1H-indol-3-ol;[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate with MolForge

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Related Compounds

disodium;hydrogen phosphate;1H-indol-3-ol
CID 67341741
[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 2-(1H-indol-3-yl)acetate
CID 18335849
3-(1H-indol-3-yl)propyl dihydrogen phosphate
CID 3713
(2R,3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol;1H-indol-3-ol
CID 69217007
potassium;hydride;1H-indol-3-ol;sulfuric acid
CID 173008142
[(2S,3R,5S,6S)-2,3,5,6-tetrahydroxycyclohexyl] dihydrogen phosphate
CID 15886560
3-(1H-indol-3-yl)oxiran-2-ol
CID 123804780
3-[hydroxy(1H-indol-3-ylmethyl)phosphoryl]-2-methylpropanoic acid
CID 101354661
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(1H-indol-3-yl)ethanone
CID 106671580
disodium;1H-indol-3-yl [1H-indol-3-yloxy(oxido)phosphoryl] phosphate
CID 16666794
[2-(1H-indol-3-yl)-2-oxoethyl]phosphonic acid
CID 102129257
N-cyclopentyloxy-2-(1H-indol-3-yl)acetamide
CID 83202752

Frequently Asked Questions

What is the IUPAC name of 1H-indol-3-ol;[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate?
The IUPAC name of 1H-indol-3-ol;[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate (CID 68719975) is 1H-indol-3-ol;[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate.
What is the SMILES notation for 1H-indol-3-ol;[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate?
The canonical SMILES for 1H-indol-3-ol;[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate is O=P(O)(O)OC1[C@@H](O)[C@H](O)C(O)[C@H](O)[C@@H]1O.Oc1c[nH]c2ccccc12.
What is the InChIKey of 1H-indol-3-ol;[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate?
The InChIKey is BVIABHOFIDNQIF-LAWCLGGESA-N. The full InChI is InChI=1S/C8H7NO.C6H13O9P/c10-8-5-9-7-4-2-1-3-6(7)8;7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-5,9-10H;1-11H,(H2,12,13,14)/t;1?,2-,3+,4-,5-,6?/m.0/s1.
What are the key properties of 1H-indol-3-ol;[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate?
1H-indol-3-ol;[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate has a molecular weight of 393.29 g/mol, XLogP of -1.84, 2 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-3-ol;[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate is sourced from PubChem (CID 68719975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).