[1-hydroxy-1-[hydroxy-[hydroxy-[[hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphoryl]methyl]phosphoryl]oxyphosphoryl]-3-[methyl(pentyl)amino]propyl]phosphonic acid

C19H47N2O15P5 — CID 158911689

IUPAC[1-hydroxy-1-[hydroxy-[hydroxy-[[hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphoryl]methyl]phosphoryl]oxyphosphoryl]-3-[methyl(pentyl)amino]propyl]phosphonic acid
SMILESCCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)CP(=O)(O)OP(=O)(O)C(O)(CCN(C)CCCCC)P(=O)(O)O
InChIInChI=1S/C19H47N2O15P5/c1-5-7-9-13-20(3)15-11-18(22,39(28,29)30)37(24,25)17-38(26,27)36-41(34,35)19(23,40(31,32)33)12-16-21(4)14-10-8-6-2/h22-23H,5-17H2,1-4H3,(H,24,25)(H,26,27)(H,34,35)(H2,28,29,30)(H2,31,32,33)
InChIKeyQAWJRLOHRQOVOM-UHFFFAOYSA-N
MW698.45 g/mol
LogP2.27
Rot. Bonds22

About [1-hydroxy-1-[hydroxy-[hydroxy-[[hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphoryl]methyl]phosphoryl]oxyphosphoryl]-3-[methyl(pentyl)amino]propyl]phosphonic acid

[1-hydroxy-1-[hydroxy-[hydroxy-[[hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphoryl]methyl]phosphoryl]oxyphosphoryl]-3-[methyl(pentyl)amino]propyl]phosphonic acid (PubChem CID 158911689) has the molecular formula C19H47N2O15P5 and a molecular weight of 698.45 g/mol. Its IUPAC name is [1-hydroxy-1-[hydroxy-[hydroxy-[[hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphoryl]methyl]phosphoryl]oxyphosphoryl]-3-[methyl(pentyl)amino]propyl]phosphonic acid.

Molecular Properties

Compound Name[1-hydroxy-1-[hydroxy-[hydroxy-[[hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphoryl]methyl]phosphoryl]oxyphosphoryl]-3-[methyl(pentyl)amino]propyl]phosphonic acid
PubChem CID158911689
Molecular FormulaC19H47N2O15P5
Molecular Weight698.45 g/mol
Exact Mass698.17
IUPAC Name[1-hydroxy-1-[hydroxy-[hydroxy-[[hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphoryl]methyl]phosphoryl]oxyphosphoryl]-3-[methyl(pentyl)amino]propyl]phosphonic acid
SMILESCCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)CP(=O)(O)OP(=O)(O)C(O)(CCN(C)CCCCC)P(=O)(O)O
InChIInChI=1S/C19H47N2O15P5/c1-5-7-9-13-20(3)15-11-18(22,39(28,29)30)37(24,25)17-38(26,27)36-41(34,35)19(23,40(31,32)33)12-16-21(4)14-10-8-6-2/h22-23H,5-17H2,1-4H3,(H,24,25)(H,26,27)(H,34,35)(H2,28,29,30)(H2,31,32,33)
InChIKeyQAWJRLOHRQOVOM-UHFFFAOYSA-N
XLogP2.27
TPSA283.13 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.45
LogP ≤ 52.27
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [1-hydroxy-1-[hydroxy-[hydroxy-[[hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphoryl]methyl]phosphoryl]oxyphosphoryl]-3-[methyl(pentyl)amino]propyl]phosphonic acid with MolForge

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Related Compounds

sodium;[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphonic acid;pentan-1-ol
CID 11539227
[1-hydroxy-3-[pentyl(trideuteriomethyl)amino]-1-phosphonopropyl]phosphonic acid
CID 25230517
strontium hydroxy-[1-hydroxy-1-[hydroxy(oxido)phosphoryl]-3-[methyl(pentyl)amino]propyl]phosphinate
CID 45377824
sodium;butan-1-ol;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate;hydrate
CID 174522578
trisodium;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonatopropyl]phosphinate
CID 45275026
(1-hydroxy-1-phosphonohenicosyl)phosphonic acid
CID 57218930
[1-hydroxy-4-[methyl(nonyl)amino]-1-phosphonopentyl]phosphonic acid
CID 23051095
butan-2-yloxy-[3-[methyl(tetradecyl)amino]propyl]phosphinic acid;hydrobromide
CID 89239720
tetrasodium;hydride;tetrakis((1-hydroxy-1-phosphonononyl)phosphonic acid)
CID 173412899
N-butyl-N-methylpentan-1-amine
CID 54060013
N-dodecyl-N-methyldodecan-1-amine;tetradecane
CID 118268401
N,N'-dimethyl-N,N'-dioctyldecane-1,10-diamine
CID 19772875

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-1-[hydroxy-[hydroxy-[[hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphoryl]methyl]phosphoryl]oxyphosphoryl]-3-[methyl(pentyl)amino]propyl]phosphonic acid?
The IUPAC name of [1-hydroxy-1-[hydroxy-[hydroxy-[[hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphoryl]methyl]phosphoryl]oxyphosphoryl]-3-[methyl(pentyl)amino]propyl]phosphonic acid (CID 158911689) is [1-hydroxy-1-[hydroxy-[hydroxy-[[hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphoryl]methyl]phosphoryl]oxyphosphoryl]-3-[methyl(pentyl)amino]propyl]phosphonic acid.
What is the SMILES notation for [1-hydroxy-1-[hydroxy-[hydroxy-[[hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphoryl]methyl]phosphoryl]oxyphosphoryl]-3-[methyl(pentyl)amino]propyl]phosphonic acid?
The canonical SMILES for [1-hydroxy-1-[hydroxy-[hydroxy-[[hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphoryl]methyl]phosphoryl]oxyphosphoryl]-3-[methyl(pentyl)amino]propyl]phosphonic acid is CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)CP(=O)(O)OP(=O)(O)C(O)(CCN(C)CCCCC)P(=O)(O)O.
What is the InChIKey of [1-hydroxy-1-[hydroxy-[hydroxy-[[hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphoryl]methyl]phosphoryl]oxyphosphoryl]-3-[methyl(pentyl)amino]propyl]phosphonic acid?
The InChIKey is QAWJRLOHRQOVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H47N2O15P5/c1-5-7-9-13-20(3)15-11-18(22,39(28,29)30)37(24,25)17-38(26,27)36-41(34,35)19(23,40(31,32)33)12-16-21(4)14-10-8-6-2/h22-23H,5-17H2,1-4H3,(H,24,25)(H,26,27)(H,34,35)(H2,28,29,30)(H2,31,32,33).
What are the key properties of [1-hydroxy-1-[hydroxy-[hydroxy-[[hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphoryl]methyl]phosphoryl]oxyphosphoryl]-3-[methyl(pentyl)amino]propyl]phosphonic acid?
[1-hydroxy-1-[hydroxy-[hydroxy-[[hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphoryl]methyl]phosphoryl]oxyphosphoryl]-3-[methyl(pentyl)amino]propyl]phosphonic acid has a molecular weight of 698.45 g/mol, XLogP of 2.27, 22 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-1-[hydroxy-[hydroxy-[[hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphoryl]methyl]phosphoryl]oxyphosphoryl]-3-[methyl(pentyl)amino]propyl]phosphonic acid is sourced from PubChem (CID 158911689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).