[2-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)oxolan-3-yl] acetate

C14H15N5O4 — CID 175808764

IUPAC[2-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)oxolan-3-yl] acetate
SMILESC#CCn1c(=O)n(C2OCCC2OC(C)=O)c2nc(N)ncc21
InChIInChI=1S/C14H15N5O4/c1-3-5-18-9-7-16-13(15)17-11(9)19(14(18)21)12-10(4-6-22-12)23-8(2)20/h1,7,10,12H,4-6H2,2H3,(H2,15,16,17)
InChIKeyMDAOBEMBPPBMPT-UHFFFAOYSA-N
MW317.31 g/mol
LogP-0.34
Rot. Bonds3

About [2-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)oxolan-3-yl] acetate

[2-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)oxolan-3-yl] acetate (PubChem CID 175808764) has the molecular formula C14H15N5O4 and a molecular weight of 317.31 g/mol. Its IUPAC name is [2-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[2-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)oxolan-3-yl] acetate
PubChem CID175808764
Molecular FormulaC14H15N5O4
Molecular Weight317.31 g/mol
Exact Mass317.11
IUPAC Name[2-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)oxolan-3-yl] acetate
SMILESC#CCn1c(=O)n(C2OCCC2OC(C)=O)c2nc(N)ncc21
InChIInChI=1S/C14H15N5O4/c1-3-5-18-9-7-16-13(15)17-11(9)19(14(18)21)12-10(4-6-22-12)23-8(2)20/h1,7,10,12H,4-6H2,2H3,(H2,15,16,17)
InChIKeyMDAOBEMBPPBMPT-UHFFFAOYSA-N
XLogP-0.34
TPSA114.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-5-acetyloxy-2-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)-4-fluorooxolan-3-yl] acetate
CID 175104038
[(2R,3R,4S,5R)-4-acetyloxy-5-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)-3-fluorooxolan-2-yl]methyl acetate
CID 153282955
[(2R,3S,4R,5R)-4-acetyloxy-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-2-ethyloxolan-3-yl] acetate
CID 162078138
[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(2-cyanoethyl)-8-oxopurin-9-yl]oxolan-2-yl] propanoate
CID 175098702
[2-(2-amino-6-methoxy-8-oxo-7-propylpurin-9-yl)oxolan-3-yl] acetate
CID 175808743
[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(4-chlorophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate
CID 153282954
methyl 2-[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(2,2-difluoroethyl)-8-oxopurin-9-yl]oxolan-2-yl]acetate
CID 175110046
methyl 2-[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(3-cyanopropyl)-8-oxopurin-9-yl]oxolan-2-yl]acetate
CID 175102138
[(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(pyridin-3-ylmethyl)purin-9-yl]oxolan-2-yl]methyl acetate
CID 153282915
[(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(2H-tetrazol-5-ylmethyl)purin-9-yl]oxolan-2-yl] propanoate
CID 175096339
[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[2-(methanesulfonamido)-2-oxoethyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate
CID 153282923
[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-(methylsulfanylmethyl)-8-oxopurin-9-yl]-3-fluorooxolan-2-yl] propanoate
CID 175100528

Frequently Asked Questions

What is the IUPAC name of [2-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)oxolan-3-yl] acetate?
The IUPAC name of [2-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)oxolan-3-yl] acetate (CID 175808764) is [2-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)oxolan-3-yl] acetate.
What is the SMILES notation for [2-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)oxolan-3-yl] acetate?
The canonical SMILES for [2-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)oxolan-3-yl] acetate is C#CCn1c(=O)n(C2OCCC2OC(C)=O)c2nc(N)ncc21.
What is the InChIKey of [2-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)oxolan-3-yl] acetate?
The InChIKey is MDAOBEMBPPBMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O4/c1-3-5-18-9-7-16-13(15)17-11(9)19(14(18)21)12-10(4-6-22-12)23-8(2)20/h1,7,10,12H,4-6H2,2H3,(H2,15,16,17).
What are the key properties of [2-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)oxolan-3-yl] acetate?
[2-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)oxolan-3-yl] acetate has a molecular weight of 317.31 g/mol, XLogP of -0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)oxolan-3-yl] acetate is sourced from PubChem (CID 175808764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).