[(2R)-3-(8-aminooctoxy)-2-octoxypropyl] [(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl] hydrogen phosphate

C25H54NO17P3 — CID 102007259

IUPAC[(2R)-3-(8-aminooctoxy)-2-octoxypropyl] [(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl] hydrogen phosphate
SMILESCCCCCCCCO[C@H](COCCCCCCCCN)COP(=O)(O)OC1[C@H](O)[C@H](OP(=O)(O)O)C(O)[C@H](OP(=O)(O)O)[C@H]1O
InChIInChI=1S/C25H54NO17P3/c1-2-3-4-5-10-13-16-39-19(17-38-15-12-9-7-6-8-11-14-26)18-40-46(36,37)43-25-21(28)23(41-44(30,31)32)20(27)24(22(25)29)42-45(33,34)35/h19-25,27-29H,2-18,26H2,1H3,(H,36,37)(H2,30,31,32)(H2,33,34,35)/t19-,20?,21-,22-,23-,24+,25?/m1/s1
InChIKeyACMBWUHAKNNKOJ-QBHYXXGNSA-N
MW733.62 g/mol
LogP1.60
Rot. Bonds27

About [(2R)-3-(8-aminooctoxy)-2-octoxypropyl] [(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl] hydrogen phosphate

[(2R)-3-(8-aminooctoxy)-2-octoxypropyl] [(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl] hydrogen phosphate (PubChem CID 102007259) has the molecular formula C25H54NO17P3 and a molecular weight of 733.62 g/mol. Its IUPAC name is [(2R)-3-(8-aminooctoxy)-2-octoxypropyl] [(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl] hydrogen phosphate.

Molecular Properties

Compound Name[(2R)-3-(8-aminooctoxy)-2-octoxypropyl] [(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl] hydrogen phosphate
PubChem CID102007259
Molecular FormulaC25H54NO17P3
Molecular Weight733.62 g/mol
Exact Mass733.26
IUPAC Name[(2R)-3-(8-aminooctoxy)-2-octoxypropyl] [(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl] hydrogen phosphate
SMILESCCCCCCCCO[C@H](COCCCCCCCCN)COP(=O)(O)OC1[C@H](O)[C@H](OP(=O)(O)O)C(O)[C@H](OP(=O)(O)O)[C@H]1O
InChIInChI=1S/C25H54NO17P3/c1-2-3-4-5-10-13-16-39-19(17-38-15-12-9-7-6-8-11-14-26)18-40-46(36,37)43-25-21(28)23(41-44(30,31)32)20(27)24(22(25)29)42-45(33,34)35/h19-25,27-29H,2-18,26H2,1H3,(H,36,37)(H2,30,31,32)(H2,33,34,35)/t19-,20?,21-,22-,23-,24+,25?/m1/s1
InChIKeyACMBWUHAKNNKOJ-QBHYXXGNSA-N
XLogP1.60
TPSA294.45 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500733.62
LogP ≤ 51.60
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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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
[(1R,2R,3S,4R,5S,6R)-2-amino-3,4,5,6-tetrahydroxycyclohexyl] [(2S)-2,3-dihexoxypropyl] hydrogen phosphate;azane
CID 46223660
2-aminoethyl 2,3-dihexadecoxypropyl hydrogen phosphate
CID 4124837
2-aminoethyl 2,3-didecoxypropyl hydrogen phosphate
CID 175554203
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 17-aminoheptadecanoate
CID 89019937
benzyl N-[8-[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octoxypropoxy]octyl]carbamate
CID 102007257
[(2R)-1-(13-aminotridecanoyloxy)-3-[hydroxy-[(3R,5S,6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate
CID 59521802
[(2R)-1-(15-aminopentadecanoyloxy)-3-[[(2R,3R,5S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxypropan-2-yl] hexadecanoate
CID 59521776
[(2S)-1-(15-aminopentadecanoyloxy)-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate
CID 59521684
[(2S)-1-(10-aminodecanoyloxy)-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate
CID 59521536
2,3-didecoxypropyl dihydrogen phosphate
CID 87439612

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(8-aminooctoxy)-2-octoxypropyl] [(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl] hydrogen phosphate?
The IUPAC name of [(2R)-3-(8-aminooctoxy)-2-octoxypropyl] [(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl] hydrogen phosphate (CID 102007259) is [(2R)-3-(8-aminooctoxy)-2-octoxypropyl] [(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl] hydrogen phosphate.
What is the SMILES notation for [(2R)-3-(8-aminooctoxy)-2-octoxypropyl] [(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl] hydrogen phosphate?
The canonical SMILES for [(2R)-3-(8-aminooctoxy)-2-octoxypropyl] [(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl] hydrogen phosphate is CCCCCCCCO[C@H](COCCCCCCCCN)COP(=O)(O)OC1[C@H](O)[C@H](OP(=O)(O)O)C(O)[C@H](OP(=O)(O)O)[C@H]1O.
What is the InChIKey of [(2R)-3-(8-aminooctoxy)-2-octoxypropyl] [(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl] hydrogen phosphate?
The InChIKey is ACMBWUHAKNNKOJ-QBHYXXGNSA-N. The full InChI is InChI=1S/C25H54NO17P3/c1-2-3-4-5-10-13-16-39-19(17-38-15-12-9-7-6-8-11-14-26)18-40-46(36,37)43-25-21(28)23(41-44(30,31)32)20(27)24(22(25)29)42-45(33,34)35/h19-25,27-29H,2-18,26H2,1H3,(H,36,37)(H2,30,31,32)(H2,33,34,35)/t19-,20?,21-,22-,23-,24+,25?/m1/s1.
What are the key properties of [(2R)-3-(8-aminooctoxy)-2-octoxypropyl] [(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl] hydrogen phosphate?
[(2R)-3-(8-aminooctoxy)-2-octoxypropyl] [(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl] hydrogen phosphate has a molecular weight of 733.62 g/mol, XLogP of 1.60, 27 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(8-aminooctoxy)-2-octoxypropyl] [(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl] hydrogen phosphate is sourced from PubChem (CID 102007259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).