[(1R,2R,3S,4R,5S,6R)-2-amino-3,4,5,6-tetrahydroxycyclohexyl] [(2S)-2,3-dihexoxypropyl] hydrogen phosphate;azane

C21H47N2O10P — CID 46223660

IUPAC[(1R,2R,3S,4R,5S,6R)-2-amino-3,4,5,6-tetrahydroxycyclohexyl] [(2S)-2,3-dihexoxypropyl] hydrogen phosphate;azane
SMILESCCCCCCOC[C@@H](COP(=O)(O)O[C@@H]1[C@H](N)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)OCCCCCC.N
InChIInChI=1S/C21H44NO10P.H3N/c1-3-5-7-9-11-29-13-15(30-12-10-8-6-4-2)14-31-33(27,28)32-21-16(22)17(23)18(24)19(25)20(21)26;/h15-21,23-26H,3-14,22H2,1-2H3,(H,27,28);1H3/t15-,16+,17-,18+,19-,20+,21+;/m0./s1
InChIKeyHFXXJZSGPUTAHG-NKHVIGBCSA-N
MW518.59 g/mol
LogP1.00
Rot. Bonds18

About [(1R,2R,3S,4R,5S,6R)-2-amino-3,4,5,6-tetrahydroxycyclohexyl] [(2S)-2,3-dihexoxypropyl] hydrogen phosphate;azane

[(1R,2R,3S,4R,5S,6R)-2-amino-3,4,5,6-tetrahydroxycyclohexyl] [(2S)-2,3-dihexoxypropyl] hydrogen phosphate;azane (PubChem CID 46223660) has the molecular formula C21H47N2O10P and a molecular weight of 518.59 g/mol. Its IUPAC name is [(1R,2R,3S,4R,5S,6R)-2-amino-3,4,5,6-tetrahydroxycyclohexyl] [(2S)-2,3-dihexoxypropyl] hydrogen phosphate;azane.

Molecular Properties

Compound Name[(1R,2R,3S,4R,5S,6R)-2-amino-3,4,5,6-tetrahydroxycyclohexyl] [(2S)-2,3-dihexoxypropyl] hydrogen phosphate;azane
PubChem CID46223660
Molecular FormulaC21H47N2O10P
Molecular Weight518.59 g/mol
Exact Mass518.30
IUPAC Name[(1R,2R,3S,4R,5S,6R)-2-amino-3,4,5,6-tetrahydroxycyclohexyl] [(2S)-2,3-dihexoxypropyl] hydrogen phosphate;azane
SMILESCCCCCCOC[C@@H](COP(=O)(O)O[C@@H]1[C@H](N)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)OCCCCCC.N
InChIInChI=1S/C21H44NO10P.H3N/c1-3-5-7-9-11-29-13-15(30-12-10-8-6-4-2)14-31-33(27,28)32-21-16(22)17(23)18(24)19(25)20(21)26;/h15-21,23-26H,3-14,22H2,1-2H3,(H,27,28);1H3/t15-,16+,17-,18+,19-,20+,21+;/m0./s1
InChIKeyHFXXJZSGPUTAHG-NKHVIGBCSA-N
XLogP1.00
TPSA216.16 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500518.59
LogP ≤ 51.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1R,2R,3S,4R,5S,6R)-2-amino-3,4,5,6-tetrahydroxycyclohexyl] [(2S)-2,3-dihexoxypropyl] hydrogen phosphate;azane with MolForge

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Related Compounds

[(2R)-3-(8-aminooctoxy)-2-octoxypropyl] [(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl] hydrogen phosphate
CID 102007253
[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl] [(2S)-2,3-dioctoxypropyl] hydrogen phosphate
CID 10395544
[(2R)-3-(8-aminooctoxy)-2-octoxypropyl] [(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl] hydrogen phosphate
CID 102007259
[(2R)-3-hexadecoxy-2-hydroxypropyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 11398846
[(2R)-3-hexadecoxy-2-hydroxypropyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 52928630
[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-pentadecoxypropan-2-yl] henicosanoate
CID 165212689
[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetradecoxypropan-2-yl] octadecanoate
CID 165285204
[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetracosoxypropan-2-yl] tridecanoate
CID 165217468
[1-hexacosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] tridecanoate
CID 165229371
[1-henicosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] dodecanoate
CID 165202295
[1-hexacosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] heptadecanoate
CID 165315308
[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tridecoxypropan-2-yl] octadecanoate
CID 165256776

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R,5S,6R)-2-amino-3,4,5,6-tetrahydroxycyclohexyl] [(2S)-2,3-dihexoxypropyl] hydrogen phosphate;azane?
The IUPAC name of [(1R,2R,3S,4R,5S,6R)-2-amino-3,4,5,6-tetrahydroxycyclohexyl] [(2S)-2,3-dihexoxypropyl] hydrogen phosphate;azane (CID 46223660) is [(1R,2R,3S,4R,5S,6R)-2-amino-3,4,5,6-tetrahydroxycyclohexyl] [(2S)-2,3-dihexoxypropyl] hydrogen phosphate;azane.
What is the SMILES notation for [(1R,2R,3S,4R,5S,6R)-2-amino-3,4,5,6-tetrahydroxycyclohexyl] [(2S)-2,3-dihexoxypropyl] hydrogen phosphate;azane?
The canonical SMILES for [(1R,2R,3S,4R,5S,6R)-2-amino-3,4,5,6-tetrahydroxycyclohexyl] [(2S)-2,3-dihexoxypropyl] hydrogen phosphate;azane is CCCCCCOC[C@@H](COP(=O)(O)O[C@@H]1[C@H](N)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)OCCCCCC.N.
What is the InChIKey of [(1R,2R,3S,4R,5S,6R)-2-amino-3,4,5,6-tetrahydroxycyclohexyl] [(2S)-2,3-dihexoxypropyl] hydrogen phosphate;azane?
The InChIKey is HFXXJZSGPUTAHG-NKHVIGBCSA-N. The full InChI is InChI=1S/C21H44NO10P.H3N/c1-3-5-7-9-11-29-13-15(30-12-10-8-6-4-2)14-31-33(27,28)32-21-16(22)17(23)18(24)19(25)20(21)26;/h15-21,23-26H,3-14,22H2,1-2H3,(H,27,28);1H3/t15-,16+,17-,18+,19-,20+,21+;/m0./s1.
What are the key properties of [(1R,2R,3S,4R,5S,6R)-2-amino-3,4,5,6-tetrahydroxycyclohexyl] [(2S)-2,3-dihexoxypropyl] hydrogen phosphate;azane?
[(1R,2R,3S,4R,5S,6R)-2-amino-3,4,5,6-tetrahydroxycyclohexyl] [(2S)-2,3-dihexoxypropyl] hydrogen phosphate;azane has a molecular weight of 518.59 g/mol, XLogP of 1.00, 18 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4R,5S,6R)-2-amino-3,4,5,6-tetrahydroxycyclohexyl] [(2S)-2,3-dihexoxypropyl] hydrogen phosphate;azane is sourced from PubChem (CID 46223660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).