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

C16H23N5O3 — CID 156747512

IUPAC2-amino-9-(5-propyloxolan-2-yl)-7-prop-2-ynyl-1H-purine-6,8-dione;methane
SMILESC.C#CCn1c(=O)n(C2CCC(CCC)O2)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C15H19N5O3.CH4/c1-3-5-9-6-7-10(23-9)20-12-11(13(21)18-14(16)17-12)19(8-4-2)15(20)22;/h2,9-10H,3,5-8H2,1H3,(H3,16,17,18,21);1H4
InChIKeyJFIIPTXKRZWGLV-UHFFFAOYSA-N
MW333.39 g/mol
LogP1.22
Rot. Bonds4

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

2-amino-9-(5-propyloxolan-2-yl)-7-prop-2-ynyl-1H-purine-6,8-dione;methane (PubChem CID 156747512) has the molecular formula C16H23N5O3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-amino-9-(5-propyloxolan-2-yl)-7-prop-2-ynyl-1H-purine-6,8-dione;methane.

Molecular Properties

Compound Name2-amino-9-(5-propyloxolan-2-yl)-7-prop-2-ynyl-1H-purine-6,8-dione;methane
PubChem CID156747512
Molecular FormulaC16H23N5O3
Molecular Weight333.39 g/mol
Exact Mass333.18
IUPAC Name2-amino-9-(5-propyloxolan-2-yl)-7-prop-2-ynyl-1H-purine-6,8-dione;methane
SMILESC.C#CCn1c(=O)n(C2CCC(CCC)O2)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C15H19N5O3.CH4/c1-3-5-9-6-7-10(23-9)20-12-11(13(21)18-14(16)17-12)19(8-4-2)15(20)22;/h2,9-10H,3,5-8H2,1H3,(H3,16,17,18,21);1H4
InChIKeyJFIIPTXKRZWGLV-UHFFFAOYSA-N
XLogP1.22
TPSA107.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.22
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
N-[2-amino-5-[cyclopropylmethyl(methyl)amino]-6-oxo-1H-pyrimidin-4-yl]-N-(4-fluoro-5-propyloxolan-2-yl)formamide
CID 156435678
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-[2-amino-5-[methyl(2,2,2-trifluoroethyl)amino]-6-oxo-1H-pyrimidin-4-yl]-N-(4-fluoro-5-propyloxolan-2-yl)formamide
CID 156435968
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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-(5-propyloxolan-2-yl)-7-prop-2-ynyl-1H-purine-6,8-dione;methane?
The IUPAC name of 2-amino-9-(5-propyloxolan-2-yl)-7-prop-2-ynyl-1H-purine-6,8-dione;methane (CID 156747512) is 2-amino-9-(5-propyloxolan-2-yl)-7-prop-2-ynyl-1H-purine-6,8-dione;methane.
What is the SMILES notation for 2-amino-9-(5-propyloxolan-2-yl)-7-prop-2-ynyl-1H-purine-6,8-dione;methane?
The canonical SMILES for 2-amino-9-(5-propyloxolan-2-yl)-7-prop-2-ynyl-1H-purine-6,8-dione;methane is C.C#CCn1c(=O)n(C2CCC(CCC)O2)c2nc(N)[nH]c(=O)c21.
What is the InChIKey of 2-amino-9-(5-propyloxolan-2-yl)-7-prop-2-ynyl-1H-purine-6,8-dione;methane?
The InChIKey is JFIIPTXKRZWGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3.CH4/c1-3-5-9-6-7-10(23-9)20-12-11(13(21)18-14(16)17-12)19(8-4-2)15(20)22;/h2,9-10H,3,5-8H2,1H3,(H3,16,17,18,21);1H4.
What are the key properties of 2-amino-9-(5-propyloxolan-2-yl)-7-prop-2-ynyl-1H-purine-6,8-dione;methane?
2-amino-9-(5-propyloxolan-2-yl)-7-prop-2-ynyl-1H-purine-6,8-dione;methane has a molecular weight of 333.39 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-(5-propyloxolan-2-yl)-7-prop-2-ynyl-1H-purine-6,8-dione;methane is sourced from PubChem (CID 156747512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).