hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate

C9H22NO7P2- — CID 44828485

IUPAChydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate
SMILESCCCCCN(C)CCC(O)(P(=O)([O-])O)P(=O)(O)O
InChIInChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17)/p-1
InChIKeyMPBVHIBUJCELCL-UHFFFAOYSA-M
MW318.22 g/mol
LogP-0.13
Rot. Bonds9

About hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate

hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate (PubChem CID 44828485) has the molecular formula C9H22NO7P2- and a molecular weight of 318.22 g/mol. Its IUPAC name is hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate.

Molecular Properties

Compound Namehydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate
PubChem CID44828485
Molecular FormulaC9H22NO7P2-
Molecular Weight318.22 g/mol
Exact Mass318.09
IUPAC Namehydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate
SMILESCCCCCN(C)CCC(O)(P(=O)([O-])O)P(=O)(O)O
InChIInChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17)/p-1
InChIKeyMPBVHIBUJCELCL-UHFFFAOYSA-M
XLogP-0.13
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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CID 11393438
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CID 14011705
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CID 4181343
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CID 11066627
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CID 11823256
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CID 23421500
CID 23421500
CID 11000789
CID 11000789

Frequently Asked Questions

What is the IUPAC name of hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate?
The IUPAC name of hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate (CID 44828485) is hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate.
What is the SMILES notation for hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate?
The canonical SMILES for hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate is CCCCCN(C)CCC(O)(P(=O)([O-])O)P(=O)(O)O.
What is the InChIKey of hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate?
The InChIKey is MPBVHIBUJCELCL-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17)/p-1.
What are the key properties of hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate?
hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate has a molecular weight of 318.22 g/mol, XLogP of -0.13, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate is sourced from PubChem (CID 44828485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).