[3-methyl-2-(methylamino)butyl] (4-phosphonooxycyclohexyl) hydrogen phosphate

C12H27NO8P2 — CID 174192776

IUPAC[3-methyl-2-(methylamino)butyl] (4-phosphonooxycyclohexyl) hydrogen phosphate
SMILESCNC(COP(=O)(O)OC1CCC(OP(=O)(O)O)CC1)C(C)C
InChIInChI=1S/C12H27NO8P2/c1-9(2)12(13-3)8-19-23(17,18)21-11-6-4-10(5-7-11)20-22(14,15)16/h9-13H,4-8H2,1-3H3,(H,17,18)(H2,14,15,16)
InChIKeyZGFABYAVSXSAHM-UHFFFAOYSA-N
MW375.30 g/mol
LogP1.78
Rot. Bonds9

About [3-methyl-2-(methylamino)butyl] (4-phosphonooxycyclohexyl) hydrogen phosphate

[3-methyl-2-(methylamino)butyl] (4-phosphonooxycyclohexyl) hydrogen phosphate (PubChem CID 174192776) has the molecular formula C12H27NO8P2 and a molecular weight of 375.30 g/mol. Its IUPAC name is [3-methyl-2-(methylamino)butyl] (4-phosphonooxycyclohexyl) hydrogen phosphate.

Molecular Properties

Compound Name[3-methyl-2-(methylamino)butyl] (4-phosphonooxycyclohexyl) hydrogen phosphate
PubChem CID174192776
Molecular FormulaC12H27NO8P2
Molecular Weight375.30 g/mol
Exact Mass375.12
IUPAC Name[3-methyl-2-(methylamino)butyl] (4-phosphonooxycyclohexyl) hydrogen phosphate
SMILESCNC(COP(=O)(O)OC1CCC(OP(=O)(O)O)CC1)C(C)C
InChIInChI=1S/C12H27NO8P2/c1-9(2)12(13-3)8-19-23(17,18)21-11-6-4-10(5-7-11)20-22(14,15)16/h9-13H,4-8H2,1-3H3,(H,17,18)(H2,14,15,16)
InChIKeyZGFABYAVSXSAHM-UHFFFAOYSA-N
XLogP1.78
TPSA134.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.30
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-propan-2-ylcyclohexyl) dihydrogen phosphate
CID 168729161
(4,4-dimethylcyclohexyl) 2-methylbutyl hydrogen phosphate
CID 20603386
[(2S)-2-hydroxypropyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 102506295
bis(2-cyclohexyloxypropyl) hydrogen phosphate
CID 140502091
cyclopropyloxy-N-[2-(methylamino)ethyl]phosphonamidic acid
CID 166978030
(1,1-dimethylpiperidin-1-ium-4-yl) (2-methoxy-3-octadecoxypropyl) hydrogen phosphate
CID 58922660
cyclohexyl nonyl hydrogen phosphate
CID 163645473
[hydroxy-[(2S,3R,5S,6S)-3,4,5-trimethoxy-2,6-diphosphonooxycyclohexyl]oxyphosphoryl]oxymethylphosphonic acid
CID 87980073
[(2R)-2-heptanoyloxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] heptanoate
CID 86580074
[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl] [(2S)-2,3-dioctoxypropyl] hydrogen phosphate
CID 10395544
[1-hexadecanoyloxy-2-[hydroxy-[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxyethyl] hexadecanoate
CID 10701090
2,3-dihydroxypropyl [(3S,5R,6R)-2,3,4,5,6-pentamethoxycyclohexyl] hydrogen phosphate
CID 118407888

Frequently Asked Questions

What is the IUPAC name of [3-methyl-2-(methylamino)butyl] (4-phosphonooxycyclohexyl) hydrogen phosphate?
The IUPAC name of [3-methyl-2-(methylamino)butyl] (4-phosphonooxycyclohexyl) hydrogen phosphate (CID 174192776) is [3-methyl-2-(methylamino)butyl] (4-phosphonooxycyclohexyl) hydrogen phosphate.
What is the SMILES notation for [3-methyl-2-(methylamino)butyl] (4-phosphonooxycyclohexyl) hydrogen phosphate?
The canonical SMILES for [3-methyl-2-(methylamino)butyl] (4-phosphonooxycyclohexyl) hydrogen phosphate is CNC(COP(=O)(O)OC1CCC(OP(=O)(O)O)CC1)C(C)C.
What is the InChIKey of [3-methyl-2-(methylamino)butyl] (4-phosphonooxycyclohexyl) hydrogen phosphate?
The InChIKey is ZGFABYAVSXSAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO8P2/c1-9(2)12(13-3)8-19-23(17,18)21-11-6-4-10(5-7-11)20-22(14,15)16/h9-13H,4-8H2,1-3H3,(H,17,18)(H2,14,15,16).
What are the key properties of [3-methyl-2-(methylamino)butyl] (4-phosphonooxycyclohexyl) hydrogen phosphate?
[3-methyl-2-(methylamino)butyl] (4-phosphonooxycyclohexyl) hydrogen phosphate has a molecular weight of 375.30 g/mol, XLogP of 1.78, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-2-(methylamino)butyl] (4-phosphonooxycyclohexyl) hydrogen phosphate is sourced from PubChem (CID 174192776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).