7-[2-[ethyl-(2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)amino]ethyl]-1,3-dimethylpurine-2,6-dione

C14H22N5O5P — CID 3053689

IUPAC7-[2-[ethyl-(2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)amino]ethyl]-1,3-dimethylpurine-2,6-dione
SMILESCCN(CCn1cnc2c1c(=O)n(C)c(=O)n2C)P1(=O)OCCCO1
InChIInChI=1S/C14H22N5O5P/c1-4-19(25(22)23-8-5-9-24-25)7-6-18-10-15-12-11(18)13(20)17(3)14(21)16(12)2/h10H,4-9H2,1-3H3
InChIKeyZRLVKVSMRCPAGQ-UHFFFAOYSA-N
MW371.33 g/mol
LogP0.30
Rot. Bonds5

About 7-[2-[ethyl-(2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)amino]ethyl]-1,3-dimethylpurine-2,6-dione

7-[2-[ethyl-(2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)amino]ethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 3053689) has the molecular formula C14H22N5O5P and a molecular weight of 371.33 g/mol. Its IUPAC name is 7-[2-[ethyl-(2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)amino]ethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-[ethyl-(2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)amino]ethyl]-1,3-dimethylpurine-2,6-dione
PubChem CID3053689
Molecular FormulaC14H22N5O5P
Molecular Weight371.33 g/mol
Exact Mass371.14
IUPAC Name7-[2-[ethyl-(2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)amino]ethyl]-1,3-dimethylpurine-2,6-dione
SMILESCCN(CCn1cnc2c1c(=O)n(C)c(=O)n2C)P1(=O)OCCCO1
InChIInChI=1S/C14H22N5O5P/c1-4-19(25(22)23-8-5-9-24-25)7-6-18-10-15-12-11(18)13(20)17(3)14(21)16(12)2/h10H,4-9H2,1-3H3
InChIKeyZRLVKVSMRCPAGQ-UHFFFAOYSA-N
XLogP0.30
TPSA100.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.33
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[ethyl-(2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)amino]ethyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[2-[ethyl-(2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)amino]ethyl]-1,3-dimethylpurine-2,6-dione (CID 3053689) is 7-[2-[ethyl-(2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)amino]ethyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[2-[ethyl-(2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)amino]ethyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[2-[ethyl-(2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)amino]ethyl]-1,3-dimethylpurine-2,6-dione is CCN(CCn1cnc2c1c(=O)n(C)c(=O)n2C)P1(=O)OCCCO1.
What is the InChIKey of 7-[2-[ethyl-(2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)amino]ethyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is ZRLVKVSMRCPAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N5O5P/c1-4-19(25(22)23-8-5-9-24-25)7-6-18-10-15-12-11(18)13(20)17(3)14(21)16(12)2/h10H,4-9H2,1-3H3.
What are the key properties of 7-[2-[ethyl-(2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)amino]ethyl]-1,3-dimethylpurine-2,6-dione?
7-[2-[ethyl-(2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)amino]ethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 371.33 g/mol, XLogP of 0.30, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[ethyl-(2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)amino]ethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 3053689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).