propan-2-yl 3-[2-[[(2R)-1-(6-benzamidopurin-9-yl)propan-2-yl]oxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]propanoate

C25H32N5O7P — CID 156726803

IUPACpropan-2-yl 3-[2-[[(2R)-1-(6-benzamidopurin-9-yl)propan-2-yl]oxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]propanoate
SMILESCC(C)OC(=O)CCC1COP(=O)(CO[C@H](C)Cn2cnc3c(NC(=O)c4ccccc4)ncnc32)OC1
InChIInChI=1S/C25H32N5O7P/c1-17(2)37-21(31)10-9-19-12-35-38(33,36-13-19)16-34-18(3)11-30-15-28-22-23(26-14-27-24(22)30)29-25(32)20-7-5-4-6-8-20/h4-8,14-15,17-19H,9-13,16H2,1-3H3,(H,26,27,29,32)/t18-,19?,38?/m1/s1
InChIKeyKCVWSVIGNULEMU-ASMCKGSDSA-N
MW545.53 g/mol
LogP4.03
Rot. Bonds11

About propan-2-yl 3-[2-[[(2R)-1-(6-benzamidopurin-9-yl)propan-2-yl]oxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]propanoate

propan-2-yl 3-[2-[[(2R)-1-(6-benzamidopurin-9-yl)propan-2-yl]oxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]propanoate (PubChem CID 156726803) has the molecular formula C25H32N5O7P and a molecular weight of 545.53 g/mol. Its IUPAC name is propan-2-yl 3-[2-[[(2R)-1-(6-benzamidopurin-9-yl)propan-2-yl]oxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[2-[[(2R)-1-(6-benzamidopurin-9-yl)propan-2-yl]oxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]propanoate
PubChem CID156726803
Molecular FormulaC25H32N5O7P
Molecular Weight545.53 g/mol
Exact Mass545.20
IUPAC Namepropan-2-yl 3-[2-[[(2R)-1-(6-benzamidopurin-9-yl)propan-2-yl]oxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]propanoate
SMILESCC(C)OC(=O)CCC1COP(=O)(CO[C@H](C)Cn2cnc3c(NC(=O)c4ccccc4)ncnc32)OC1
InChIInChI=1S/C25H32N5O7P/c1-17(2)37-21(31)10-9-19-12-35-38(33,36-13-19)16-34-18(3)11-30-15-28-22-23(26-14-27-24(22)30)29-25(32)20-7-5-4-6-8-20/h4-8,14-15,17-19H,9-13,16H2,1-3H3,(H,26,27,29,32)/t18-,19?,38?/m1/s1
InChIKeyKCVWSVIGNULEMU-ASMCKGSDSA-N
XLogP4.03
TPSA143.76 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.53
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze propan-2-yl 3-[2-[[(2R)-1-(6-benzamidopurin-9-yl)propan-2-yl]oxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[2-[[(2R)-1-(6-benzamidopurin-9-yl)propan-2-yl]oxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]propanoate?
The IUPAC name of propan-2-yl 3-[2-[[(2R)-1-(6-benzamidopurin-9-yl)propan-2-yl]oxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]propanoate (CID 156726803) is propan-2-yl 3-[2-[[(2R)-1-(6-benzamidopurin-9-yl)propan-2-yl]oxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]propanoate.
What is the SMILES notation for propan-2-yl 3-[2-[[(2R)-1-(6-benzamidopurin-9-yl)propan-2-yl]oxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]propanoate?
The canonical SMILES for propan-2-yl 3-[2-[[(2R)-1-(6-benzamidopurin-9-yl)propan-2-yl]oxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]propanoate is CC(C)OC(=O)CCC1COP(=O)(CO[C@H](C)Cn2cnc3c(NC(=O)c4ccccc4)ncnc32)OC1.
What is the InChIKey of propan-2-yl 3-[2-[[(2R)-1-(6-benzamidopurin-9-yl)propan-2-yl]oxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]propanoate?
The InChIKey is KCVWSVIGNULEMU-ASMCKGSDSA-N. The full InChI is InChI=1S/C25H32N5O7P/c1-17(2)37-21(31)10-9-19-12-35-38(33,36-13-19)16-34-18(3)11-30-15-28-22-23(26-14-27-24(22)30)29-25(32)20-7-5-4-6-8-20/h4-8,14-15,17-19H,9-13,16H2,1-3H3,(H,26,27,29,32)/t18-,19?,38?/m1/s1.
What are the key properties of propan-2-yl 3-[2-[[(2R)-1-(6-benzamidopurin-9-yl)propan-2-yl]oxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]propanoate?
propan-2-yl 3-[2-[[(2R)-1-(6-benzamidopurin-9-yl)propan-2-yl]oxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]propanoate has a molecular weight of 545.53 g/mol, XLogP of 4.03, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[2-[[(2R)-1-(6-benzamidopurin-9-yl)propan-2-yl]oxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]propanoate is sourced from PubChem (CID 156726803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).