2-amino-9-(5-ethyloxolan-2-yl)-7-prop-2-ynyl-1H-purine-6,8-dione

C14H17N5O3 — CID 156747521

IUPAC2-amino-9-(5-ethyloxolan-2-yl)-7-prop-2-ynyl-1H-purine-6,8-dione
SMILESC#CCn1c(=O)n(C2CCC(CC)O2)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C14H17N5O3/c1-3-7-18-10-11(16-13(15)17-12(10)20)19(14(18)21)9-6-5-8(4-2)22-9/h1,8-9H,4-7H2,2H3,(H3,15,16,17,20)
InChIKeyWPEUPUBTNXJIOD-UHFFFAOYSA-N
MW303.32 g/mol
LogP0.19
Rot. Bonds3

About 2-amino-9-(5-ethyloxolan-2-yl)-7-prop-2-ynyl-1H-purine-6,8-dione

2-amino-9-(5-ethyloxolan-2-yl)-7-prop-2-ynyl-1H-purine-6,8-dione (PubChem CID 156747521) has the molecular formula C14H17N5O3 and a molecular weight of 303.32 g/mol. Its IUPAC name is 2-amino-9-(5-ethyloxolan-2-yl)-7-prop-2-ynyl-1H-purine-6,8-dione.

Molecular Properties

Compound Name2-amino-9-(5-ethyloxolan-2-yl)-7-prop-2-ynyl-1H-purine-6,8-dione
PubChem CID156747521
Molecular FormulaC14H17N5O3
Molecular Weight303.32 g/mol
Exact Mass303.13
IUPAC Name2-amino-9-(5-ethyloxolan-2-yl)-7-prop-2-ynyl-1H-purine-6,8-dione
SMILESC#CCn1c(=O)n(C2CCC(CC)O2)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C14H17N5O3/c1-3-7-18-10-11(16-13(15)17-12(10)20)19(14(18)21)9-6-5-8(4-2)22-9/h1,8-9H,4-7H2,2H3,(H3,15,16,17,20)
InChIKeyWPEUPUBTNXJIOD-UHFFFAOYSA-N
XLogP0.19
TPSA107.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-7-propyl-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-1H-purine-6,8-dione
CID 156435210
2-amino-9-[(4R)-4-fluoro-5-propyloxolan-2-yl]-7-(3,3,3-trifluoropropyl)-1H-purine-6,8-dione
CID 156435220
N-[2-amino-5-[butyl(methyl)amino]-6-oxo-1H-pyrimidin-4-yl]-N-(4-fluoro-5-propyloxolan-2-yl)formamide
CID 156435258
2-amino-9-(4-fluoro-5-propyloxolan-2-yl)-7-prop-2-ynyl-1H-purine-6,8-dione
CID 156435314
2-amino-9-[(4R)-4-fluoro-5-propyloxolan-2-yl]-7-propyl-1H-purine-6,8-dione
CID 156435322
N-[2-amino-5-[methyl(prop-2-ynyl)amino]-6-oxo-1H-pyrimidin-4-yl]-N-[5-(2-fluoroethyl)oxolan-2-yl]formamide
CID 156435629
2-amino-7-(cyclopropylmethyl)-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-1H-purine-6,8-dione
CID 156435669
2-amino-7-prop-2-ynyl-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-1H-purine-6,8-dione
CID 156435734
2-amino-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-7-(3,3,3-trifluoropropyl)-1H-purine-6,8-dione
CID 156435928
N-[4-[[5-(2-fluoroethyl)oxolan-2-yl]-formylamino]-5-[methyl(prop-2-ynyl)amino]-6-oxo-1H-pyrimidin-2-yl]acetamide
CID 156747472
N-[6,8-dioxo-7-prop-2-ynyl-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-1H-purin-2-yl]acetamide
CID 156747480
N-[4-[(4-fluoro-5-propyloxolan-2-yl)-formylamino]-5-[methyl(prop-2-ynyl)amino]-6-oxo-1H-pyrimidin-2-yl]acetamide
CID 156747505

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-(5-ethyloxolan-2-yl)-7-prop-2-ynyl-1H-purine-6,8-dione?
The IUPAC name of 2-amino-9-(5-ethyloxolan-2-yl)-7-prop-2-ynyl-1H-purine-6,8-dione (CID 156747521) is 2-amino-9-(5-ethyloxolan-2-yl)-7-prop-2-ynyl-1H-purine-6,8-dione.
What is the SMILES notation for 2-amino-9-(5-ethyloxolan-2-yl)-7-prop-2-ynyl-1H-purine-6,8-dione?
The canonical SMILES for 2-amino-9-(5-ethyloxolan-2-yl)-7-prop-2-ynyl-1H-purine-6,8-dione is C#CCn1c(=O)n(C2CCC(CC)O2)c2nc(N)[nH]c(=O)c21.
What is the InChIKey of 2-amino-9-(5-ethyloxolan-2-yl)-7-prop-2-ynyl-1H-purine-6,8-dione?
The InChIKey is WPEUPUBTNXJIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3/c1-3-7-18-10-11(16-13(15)17-12(10)20)19(14(18)21)9-6-5-8(4-2)22-9/h1,8-9H,4-7H2,2H3,(H3,15,16,17,20).
What are the key properties of 2-amino-9-(5-ethyloxolan-2-yl)-7-prop-2-ynyl-1H-purine-6,8-dione?
2-amino-9-(5-ethyloxolan-2-yl)-7-prop-2-ynyl-1H-purine-6,8-dione has a molecular weight of 303.32 g/mol, XLogP of 0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-(5-ethyloxolan-2-yl)-7-prop-2-ynyl-1H-purine-6,8-dione is sourced from PubChem (CID 156747521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).