7-(2-hydroxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione

C14H21N5O3 — CID 6485822

IUPAC7-(2-hydroxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione
SMILESCC(O)Cn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C14H21N5O3/c1-9(20)8-19-10-11(15-13(19)18-6-4-5-7-18)16(2)14(22)17(3)12(10)21/h9,20H,4-8H2,1-3H3
InChIKeyYGNHAVXAULPFAM-UHFFFAOYSA-N
MW307.35 g/mol
LogP-0.59
Rot. Bonds3

About 7-(2-hydroxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione

7-(2-hydroxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione (PubChem CID 6485822) has the molecular formula C14H21N5O3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 7-(2-hydroxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-(2-hydroxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione
PubChem CID6485822
Molecular FormulaC14H21N5O3
Molecular Weight307.35 g/mol
Exact Mass307.16
IUPAC Name7-(2-hydroxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione
SMILESCC(O)Cn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C14H21N5O3/c1-9(20)8-19-10-11(15-13(19)18-6-4-5-7-18)16(2)14(22)17(3)12(10)21/h9,20H,4-8H2,1-3H3
InChIKeyYGNHAVXAULPFAM-UHFFFAOYSA-N
XLogP-0.59
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione?
The IUPAC name of 7-(2-hydroxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione (CID 6485822) is 7-(2-hydroxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione.
What is the SMILES notation for 7-(2-hydroxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione?
The canonical SMILES for 7-(2-hydroxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione is CC(O)Cn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-(2-hydroxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione?
The InChIKey is YGNHAVXAULPFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O3/c1-9(20)8-19-10-11(15-13(19)18-6-4-5-7-18)16(2)14(22)17(3)12(10)21/h9,20H,4-8H2,1-3H3.
What are the key properties of 7-(2-hydroxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione?
7-(2-hydroxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione has a molecular weight of 307.35 g/mol, XLogP of -0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione is sourced from PubChem (CID 6485822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).