2,3-dihydroxypropyl 2-[(1R,7S,8R,9R)-1-methyl-2-methylidene-9-propan-2-yl-5-azatricyclo[5.4.0.03,8]undecan-5-yl]ethyl hydrogen phosphate

C20H36NO6P — CID 162989021

IUPAC2,3-dihydroxypropyl 2-[(1R,7S,8R,9R)-1-methyl-2-methylidene-9-propan-2-yl-5-azatricyclo[5.4.0.03,8]undecan-5-yl]ethyl hydrogen phosphate
SMILESC=C1C2CN(CCOP(=O)(O)OCC(O)CO)C[C@H]3[C@@H]2[C@@H](C(C)C)CC[C@@]13C
InChIInChI=1S/C20H36NO6P/c1-13(2)16-5-6-20(4)14(3)17-9-21(10-18(20)19(16)17)7-8-26-28(24,25)27-12-15(23)11-22/h13,15-19,22-23H,3,5-12H2,1-2,4H3,(H,24,25)/t15?,16-,17?,18+,19-,20+/m1/s1
InChIKeyFMUUEXPZVSOMDJ-BOFIOVGDSA-N
MW417.48 g/mol
LogP2.28
Rot. Bonds9

About 2,3-dihydroxypropyl 2-[(1R,7S,8R,9R)-1-methyl-2-methylidene-9-propan-2-yl-5-azatricyclo[5.4.0.03,8]undecan-5-yl]ethyl hydrogen phosphate

2,3-dihydroxypropyl 2-[(1R,7S,8R,9R)-1-methyl-2-methylidene-9-propan-2-yl-5-azatricyclo[5.4.0.03,8]undecan-5-yl]ethyl hydrogen phosphate (PubChem CID 162989021) has the molecular formula C20H36NO6P and a molecular weight of 417.48 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 2-[(1R,7S,8R,9R)-1-methyl-2-methylidene-9-propan-2-yl-5-azatricyclo[5.4.0.03,8]undecan-5-yl]ethyl hydrogen phosphate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 2-[(1R,7S,8R,9R)-1-methyl-2-methylidene-9-propan-2-yl-5-azatricyclo[5.4.0.03,8]undecan-5-yl]ethyl hydrogen phosphate
PubChem CID162989021
Molecular FormulaC20H36NO6P
Molecular Weight417.48 g/mol
Exact Mass417.23
IUPAC Name2,3-dihydroxypropyl 2-[(1R,7S,8R,9R)-1-methyl-2-methylidene-9-propan-2-yl-5-azatricyclo[5.4.0.03,8]undecan-5-yl]ethyl hydrogen phosphate
SMILESC=C1C2CN(CCOP(=O)(O)OCC(O)CO)C[C@H]3[C@@H]2[C@@H](C(C)C)CC[C@@]13C
InChIInChI=1S/C20H36NO6P/c1-13(2)16-5-6-20(4)14(3)17-9-21(10-18(20)19(16)17)7-8-26-28(24,25)27-12-15(23)11-22/h13,15-19,22-23H,3,5-12H2,1-2,4H3,(H,24,25)/t15?,16-,17?,18+,19-,20+/m1/s1
InChIKeyFMUUEXPZVSOMDJ-BOFIOVGDSA-N
XLogP2.28
TPSA99.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 2-[(1R,7S,8R,9R)-1-methyl-2-methylidene-9-propan-2-yl-5-azatricyclo[5.4.0.03,8]undecan-5-yl]ethyl hydrogen phosphate?
The IUPAC name of 2,3-dihydroxypropyl 2-[(1R,7S,8R,9R)-1-methyl-2-methylidene-9-propan-2-yl-5-azatricyclo[5.4.0.03,8]undecan-5-yl]ethyl hydrogen phosphate (CID 162989021) is 2,3-dihydroxypropyl 2-[(1R,7S,8R,9R)-1-methyl-2-methylidene-9-propan-2-yl-5-azatricyclo[5.4.0.03,8]undecan-5-yl]ethyl hydrogen phosphate.
What is the SMILES notation for 2,3-dihydroxypropyl 2-[(1R,7S,8R,9R)-1-methyl-2-methylidene-9-propan-2-yl-5-azatricyclo[5.4.0.03,8]undecan-5-yl]ethyl hydrogen phosphate?
The canonical SMILES for 2,3-dihydroxypropyl 2-[(1R,7S,8R,9R)-1-methyl-2-methylidene-9-propan-2-yl-5-azatricyclo[5.4.0.03,8]undecan-5-yl]ethyl hydrogen phosphate is C=C1C2CN(CCOP(=O)(O)OCC(O)CO)C[C@H]3[C@@H]2[C@@H](C(C)C)CC[C@@]13C.
What is the InChIKey of 2,3-dihydroxypropyl 2-[(1R,7S,8R,9R)-1-methyl-2-methylidene-9-propan-2-yl-5-azatricyclo[5.4.0.03,8]undecan-5-yl]ethyl hydrogen phosphate?
The InChIKey is FMUUEXPZVSOMDJ-BOFIOVGDSA-N. The full InChI is InChI=1S/C20H36NO6P/c1-13(2)16-5-6-20(4)14(3)17-9-21(10-18(20)19(16)17)7-8-26-28(24,25)27-12-15(23)11-22/h13,15-19,22-23H,3,5-12H2,1-2,4H3,(H,24,25)/t15?,16-,17?,18+,19-,20+/m1/s1.
What are the key properties of 2,3-dihydroxypropyl 2-[(1R,7S,8R,9R)-1-methyl-2-methylidene-9-propan-2-yl-5-azatricyclo[5.4.0.03,8]undecan-5-yl]ethyl hydrogen phosphate?
2,3-dihydroxypropyl 2-[(1R,7S,8R,9R)-1-methyl-2-methylidene-9-propan-2-yl-5-azatricyclo[5.4.0.03,8]undecan-5-yl]ethyl hydrogen phosphate has a molecular weight of 417.48 g/mol, XLogP of 2.28, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 2-[(1R,7S,8R,9R)-1-methyl-2-methylidene-9-propan-2-yl-5-azatricyclo[5.4.0.03,8]undecan-5-yl]ethyl hydrogen phosphate is sourced from PubChem (CID 162989021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).