[3-(butylamino)-2,6-dihydroxy-5-methyl-2,6-dioxo-5-phosphono-1,2lambda5,6lambda5-oxadiphosphinan-3-yl]phosphonic acid

C8H21NO11P4 — CID 15733810

IUPAC[3-(butylamino)-2,6-dihydroxy-5-methyl-2,6-dioxo-5-phosphono-1,2lambda5,6lambda5-oxadiphosphinan-3-yl]phosphonic acid
SMILESCCCCNC1(P(=O)(O)O)CC(C)(P(=O)(O)O)P(=O)(O)OP1(=O)O
InChIInChI=1S/C8H21NO11P4/c1-3-4-5-9-8(22(13,14)15)6-7(2,21(10,11)12)23(16,17)20-24(8,18)19/h9H,3-6H2,1-2H3,(H,16,17)(H,18,19)(H2,10,11,12)(H2,13,14,15)
InChIKeyHUVWUPMBUNEJTB-UHFFFAOYSA-N
MW431.15 g/mol
LogP0.89
Rot. Bonds6

About [3-(butylamino)-2,6-dihydroxy-5-methyl-2,6-dioxo-5-phosphono-1,2lambda5,6lambda5-oxadiphosphinan-3-yl]phosphonic acid

[3-(butylamino)-2,6-dihydroxy-5-methyl-2,6-dioxo-5-phosphono-1,2lambda5,6lambda5-oxadiphosphinan-3-yl]phosphonic acid (PubChem CID 15733810) has the molecular formula C8H21NO11P4 and a molecular weight of 431.15 g/mol. Its IUPAC name is [3-(butylamino)-2,6-dihydroxy-5-methyl-2,6-dioxo-5-phosphono-1,2lambda5,6lambda5-oxadiphosphinan-3-yl]phosphonic acid.

Molecular Properties

Compound Name[3-(butylamino)-2,6-dihydroxy-5-methyl-2,6-dioxo-5-phosphono-1,2lambda5,6lambda5-oxadiphosphinan-3-yl]phosphonic acid
PubChem CID15733810
Molecular FormulaC8H21NO11P4
Molecular Weight431.15 g/mol
Exact Mass431.01
IUPAC Name[3-(butylamino)-2,6-dihydroxy-5-methyl-2,6-dioxo-5-phosphono-1,2lambda5,6lambda5-oxadiphosphinan-3-yl]phosphonic acid
SMILESCCCCNC1(P(=O)(O)O)CC(C)(P(=O)(O)O)P(=O)(O)OP1(=O)O
InChIInChI=1S/C8H21NO11P4/c1-3-4-5-9-8(22(13,14)15)6-7(2,21(10,11)12)23(16,17)20-24(8,18)19/h9H,3-6H2,1-2H3,(H,16,17)(H,18,19)(H2,10,11,12)(H2,13,14,15)
InChIKeyHUVWUPMBUNEJTB-UHFFFAOYSA-N
XLogP0.89
TPSA210.92 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.15
LogP ≤ 50.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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

2-methyl-2-nonadecyloxirane;phosphoric acid
CID 87754305
tris(N-butylbutan-1-amine);methanol;phosphoric acid;trihydrate
CID 173413745
N-butyl-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-amine
CID 10489160
1,2-dibutylguanidine;phosphoric acid
CID 166600390
alumane;(2-aminoethylamino)oxy-butylphosphinic acid
CID 175052605
[1-ethyl-3-(ethylamino)-2-hydroxy-2,6-dioxo-1,2λ5-azaphosphinan-3-yl]phosphonic acid
CID 21426435
dodecane;phosphoric acid
CID 88801558
butylaminomethylphosphonic acid;thiolane 1,1-dioxide
CID 70536554
N-[bis(butylamino)phosphoryl]butan-1-amine
CID 15653527
cyclohexane;phosphoric acid;bis(tetradecane)
CID 175142531
N-methylpentan-1-amine;phosphoric acid
CID 175529105
N-octylheptadecan-1-amine;phosphoric acid
CID 174994619

Frequently Asked Questions

What is the IUPAC name of [3-(butylamino)-2,6-dihydroxy-5-methyl-2,6-dioxo-5-phosphono-1,2lambda5,6lambda5-oxadiphosphinan-3-yl]phosphonic acid?
The IUPAC name of [3-(butylamino)-2,6-dihydroxy-5-methyl-2,6-dioxo-5-phosphono-1,2lambda5,6lambda5-oxadiphosphinan-3-yl]phosphonic acid (CID 15733810) is [3-(butylamino)-2,6-dihydroxy-5-methyl-2,6-dioxo-5-phosphono-1,2lambda5,6lambda5-oxadiphosphinan-3-yl]phosphonic acid.
What is the SMILES notation for [3-(butylamino)-2,6-dihydroxy-5-methyl-2,6-dioxo-5-phosphono-1,2lambda5,6lambda5-oxadiphosphinan-3-yl]phosphonic acid?
The canonical SMILES for [3-(butylamino)-2,6-dihydroxy-5-methyl-2,6-dioxo-5-phosphono-1,2lambda5,6lambda5-oxadiphosphinan-3-yl]phosphonic acid is CCCCNC1(P(=O)(O)O)CC(C)(P(=O)(O)O)P(=O)(O)OP1(=O)O.
What is the InChIKey of [3-(butylamino)-2,6-dihydroxy-5-methyl-2,6-dioxo-5-phosphono-1,2lambda5,6lambda5-oxadiphosphinan-3-yl]phosphonic acid?
The InChIKey is HUVWUPMBUNEJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H21NO11P4/c1-3-4-5-9-8(22(13,14)15)6-7(2,21(10,11)12)23(16,17)20-24(8,18)19/h9H,3-6H2,1-2H3,(H,16,17)(H,18,19)(H2,10,11,12)(H2,13,14,15).
What are the key properties of [3-(butylamino)-2,6-dihydroxy-5-methyl-2,6-dioxo-5-phosphono-1,2lambda5,6lambda5-oxadiphosphinan-3-yl]phosphonic acid?
[3-(butylamino)-2,6-dihydroxy-5-methyl-2,6-dioxo-5-phosphono-1,2lambda5,6lambda5-oxadiphosphinan-3-yl]phosphonic acid has a molecular weight of 431.15 g/mol, XLogP of 0.89, 6 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(butylamino)-2,6-dihydroxy-5-methyl-2,6-dioxo-5-phosphono-1,2lambda5,6lambda5-oxadiphosphinan-3-yl]phosphonic acid is sourced from PubChem (CID 15733810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).