(3-hydroxy-3-methylbutyl) phosphono hydrogen phosphate;hydrobromide

C5H15BrO8P2 — CID 5289334

IUPAC(3-hydroxy-3-methylbutyl) phosphono hydrogen phosphate;hydrobromide
SMILESBr.CC(C)(O)CCOP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C5H14O8P2.BrH/c1-5(2,6)3-4-12-15(10,11)13-14(7,8)9;/h6H,3-4H2,1-2H3,(H,10,11)(H2,7,8,9);1H
InChIKeyZGCIEBLSHCIDAP-UHFFFAOYSA-N
MW345.02 g/mol
LogP0.95
Rot. Bonds6

About (3-hydroxy-3-methylbutyl) phosphono hydrogen phosphate;hydrobromide

(3-hydroxy-3-methylbutyl) phosphono hydrogen phosphate;hydrobromide (PubChem CID 5289334) has the molecular formula C5H15BrO8P2 and a molecular weight of 345.02 g/mol. Its IUPAC name is (3-hydroxy-3-methylbutyl) phosphono hydrogen phosphate;hydrobromide.

Molecular Properties

Compound Name(3-hydroxy-3-methylbutyl) phosphono hydrogen phosphate;hydrobromide
PubChem CID5289334
Molecular FormulaC5H15BrO8P2
Molecular Weight345.02 g/mol
Exact Mass343.94
IUPAC Name(3-hydroxy-3-methylbutyl) phosphono hydrogen phosphate;hydrobromide
SMILESBr.CC(C)(O)CCOP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C5H14O8P2.BrH/c1-5(2,6)3-4-12-15(10,11)13-14(7,8)9;/h6H,3-4H2,1-2H3,(H,10,11)(H2,7,8,9);1H
InChIKeyZGCIEBLSHCIDAP-UHFFFAOYSA-N
XLogP0.95
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.02
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl phosphono hydrogen phosphate
CID 22278195
[hydroxy(2-methoxyethoxy)phosphoryl] phosphono hydrogen phosphate
CID 151699028
2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl-trimethylazanium
CID 13292816
2-chloroethyl phosphono hydrogen phosphate;phosphono dihydrogen phosphate
CID 118451812
phosphono [4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl] hydrogen phosphate
CID 87650320
[butoxy(hydroxy)phosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 139957070
phosphono (2,3,4-trihydroxy-3-methylbutyl) hydrogen phosphate
CID 174720285
but-3-ynyl phosphono hydrogen phosphate
CID 46236598
lithium 3,5-dihydroxy-9-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylnonanoate
CID 23676500
(3R)-3-hydroxy-5-[hydroxy(phosphonoperoxy)phosphoryl]oxy-3-methylpentanoic acid
CID 135058867
3-methylpent-4-enyl phosphono hydrogen phosphate
CID 101387104
diethyl [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] phosphate
CID 139957080

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-3-methylbutyl) phosphono hydrogen phosphate;hydrobromide?
The IUPAC name of (3-hydroxy-3-methylbutyl) phosphono hydrogen phosphate;hydrobromide (CID 5289334) is (3-hydroxy-3-methylbutyl) phosphono hydrogen phosphate;hydrobromide.
What is the SMILES notation for (3-hydroxy-3-methylbutyl) phosphono hydrogen phosphate;hydrobromide?
The canonical SMILES for (3-hydroxy-3-methylbutyl) phosphono hydrogen phosphate;hydrobromide is Br.CC(C)(O)CCOP(=O)(O)OP(=O)(O)O.
What is the InChIKey of (3-hydroxy-3-methylbutyl) phosphono hydrogen phosphate;hydrobromide?
The InChIKey is ZGCIEBLSHCIDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H14O8P2.BrH/c1-5(2,6)3-4-12-15(10,11)13-14(7,8)9;/h6H,3-4H2,1-2H3,(H,10,11)(H2,7,8,9);1H.
What are the key properties of (3-hydroxy-3-methylbutyl) phosphono hydrogen phosphate;hydrobromide?
(3-hydroxy-3-methylbutyl) phosphono hydrogen phosphate;hydrobromide has a molecular weight of 345.02 g/mol, XLogP of 0.95, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-3-methylbutyl) phosphono hydrogen phosphate;hydrobromide is sourced from PubChem (CID 5289334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).