tris[(3S,4R)-1-amino-2,3,4-trihydroxyhexyl] phosphate

C18H42N3O13P — CID 139033864

IUPACtris[(3S,4R)-1-amino-2,3,4-trihydroxyhexyl] phosphate
SMILESCC[C@@H](O)[C@H](O)C(O)C(N)OP(=O)(OC(N)C(O)[C@@H](O)[C@H](O)CC)OC(N)C(O)[C@@H](O)[C@H](O)CC
InChIInChI=1S/C18H42N3O13P/c1-4-7(22)10(25)13(28)16(19)32-35(31,33-17(20)14(29)11(26)8(23)5-2)34-18(21)15(30)12(27)9(24)6-3/h7-18,22-30H,4-6,19-21H2,1-3H3/t7-,8-,9-,10+,11+,12+,13?,14?,15?,16?,17?,18?,35?/m1/s1
InChIKeyVPQZATMYPYLCFN-DSXDPDBOSA-N
MW539.52 g/mol
LogP-4.52
Rot. Bonds18

About tris[(3S,4R)-1-amino-2,3,4-trihydroxyhexyl] phosphate

tris[(3S,4R)-1-amino-2,3,4-trihydroxyhexyl] phosphate (PubChem CID 139033864) has the molecular formula C18H42N3O13P and a molecular weight of 539.52 g/mol. Its IUPAC name is tris[(3S,4R)-1-amino-2,3,4-trihydroxyhexyl] phosphate.

Molecular Properties

Compound Nametris[(3S,4R)-1-amino-2,3,4-trihydroxyhexyl] phosphate
PubChem CID139033864
Molecular FormulaC18H42N3O13P
Molecular Weight539.52 g/mol
Exact Mass539.25
IUPAC Nametris[(3S,4R)-1-amino-2,3,4-trihydroxyhexyl] phosphate
SMILESCC[C@@H](O)[C@H](O)C(O)C(N)OP(=O)(OC(N)C(O)[C@@H](O)[C@H](O)CC)OC(N)C(O)[C@@H](O)[C@H](O)CC
InChIInChI=1S/C18H42N3O13P/c1-4-7(22)10(25)13(28)16(19)32-35(31,33-17(20)14(29)11(26)8(23)5-2)34-18(21)15(30)12(27)9(24)6-3/h7-18,22-30H,4-6,19-21H2,1-3H3/t7-,8-,9-,10+,11+,12+,13?,14?,15?,16?,17?,18?,35?/m1/s1
InChIKeyVPQZATMYPYLCFN-DSXDPDBOSA-N
XLogP-4.52
TPSA304.89 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500539.52
LogP ≤ 5-4.52
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

5-methylheptane-3,4-diol
CID 21486220
tributan-2-yl phosphate
CID 11482502
(2S,3R,4S,5R)-heptane-2,3,4,5-tetrol
CID 118099468
heptane-1,2,3,4,5-pentol
CID 21365644
(2R,3R,4S,5S)-heptane-1,2,3,4,5-pentol
CID 118101621
1,2-diaminohexane-3,4-diol
CID 57132033
(2R,3S,4R)-2-aminohexane-1,3,4-triol
CID 89364894
(2R)-2-amino-4-methylhexan-3-ol
CID 164643928
tris(1-hydroxybutyl) phosphate
CID 88625136
butan-2-yl dipropan-2-yl phosphate
CID 71379379
(2S,3S)-2-amino-3-methylpentanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 86617048
tert-butyl N-[(2R,3R,4R,5R)-2,3,4,5-tetrahydroxyheptoxy]carbamate
CID 90296833

Frequently Asked Questions

What is the IUPAC name of tris[(3S,4R)-1-amino-2,3,4-trihydroxyhexyl] phosphate?
The IUPAC name of tris[(3S,4R)-1-amino-2,3,4-trihydroxyhexyl] phosphate (CID 139033864) is tris[(3S,4R)-1-amino-2,3,4-trihydroxyhexyl] phosphate.
What is the SMILES notation for tris[(3S,4R)-1-amino-2,3,4-trihydroxyhexyl] phosphate?
The canonical SMILES for tris[(3S,4R)-1-amino-2,3,4-trihydroxyhexyl] phosphate is CC[C@@H](O)[C@H](O)C(O)C(N)OP(=O)(OC(N)C(O)[C@@H](O)[C@H](O)CC)OC(N)C(O)[C@@H](O)[C@H](O)CC.
What is the InChIKey of tris[(3S,4R)-1-amino-2,3,4-trihydroxyhexyl] phosphate?
The InChIKey is VPQZATMYPYLCFN-DSXDPDBOSA-N. The full InChI is InChI=1S/C18H42N3O13P/c1-4-7(22)10(25)13(28)16(19)32-35(31,33-17(20)14(29)11(26)8(23)5-2)34-18(21)15(30)12(27)9(24)6-3/h7-18,22-30H,4-6,19-21H2,1-3H3/t7-,8-,9-,10+,11+,12+,13?,14?,15?,16?,17?,18?,35?/m1/s1.
What are the key properties of tris[(3S,4R)-1-amino-2,3,4-trihydroxyhexyl] phosphate?
tris[(3S,4R)-1-amino-2,3,4-trihydroxyhexyl] phosphate has a molecular weight of 539.52 g/mol, XLogP of -4.52, 18 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tris[(3S,4R)-1-amino-2,3,4-trihydroxyhexyl] phosphate is sourced from PubChem (CID 139033864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).