5-(6-amino-2-prop-1-ynylpurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

C15H18N6O4 — CID 142971076

IUPAC5-(6-amino-2-prop-1-ynylpurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCC#Cc1nc(N)c2ncn(C3OC(C(=O)NCC)C(O)C3O)c2n1
InChIInChI=1S/C15H18N6O4/c1-3-5-7-19-12(16)8-13(20-7)21(6-18-8)15-10(23)9(22)11(25-15)14(24)17-4-2/h6,9-11,15,22-23H,4H2,1-2H3,(H,17,24)(H2,16,19,20)
InChIKeyGGUJFRDQIBHHSY-UHFFFAOYSA-N
MW346.35 g/mol
LogP-1.46
Rot. Bonds3

About 5-(6-amino-2-prop-1-ynylpurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

5-(6-amino-2-prop-1-ynylpurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 142971076) has the molecular formula C15H18N6O4 and a molecular weight of 346.35 g/mol. Its IUPAC name is 5-(6-amino-2-prop-1-ynylpurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

Compound Name5-(6-amino-2-prop-1-ynylpurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID142971076
Molecular FormulaC15H18N6O4
Molecular Weight346.35 g/mol
Exact Mass346.14
IUPAC Name5-(6-amino-2-prop-1-ynylpurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCC#Cc1nc(N)c2ncn(C3OC(C(=O)NCC)C(O)C3O)c2n1
InChIInChI=1S/C15H18N6O4/c1-3-5-7-19-12(16)8-13(20-7)21(6-18-8)15-10(23)9(22)11(25-15)14(24)17-4-2/h6,9-11,15,22-23H,4H2,1-2H3,(H,17,24)(H2,16,19,20)
InChIKeyGGUJFRDQIBHHSY-UHFFFAOYSA-N
XLogP-1.46
TPSA148.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 5-1.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4R,5R)-5-[6-amino-2-(5-chloropent-1-ynyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 10024452
(2S,3S,4R)-5-[6-amino-2-[2-(4-hydroxyphenyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 46874620
(2S,3S,4R)-5-[6-amino-2-[2-(4-methylphenyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 46874534
(2S,3S,4R)-5-[6-amino-2-(3-piperidin-1-ylprop-1-ynyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 46874560
(2S,4S,5R)-5-[6-amino-2-[2-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 58860537
(2S,3S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 58085636
methyl N-[3-[6-amino-9-[5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methylcarbamate
CID 75311735
5-[6-amino-2-[3-[4-(hydroxymethyl)cyclohexyl]prop-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 67280790
(2S,3S,4R,5R)-5-[6-amino-2-[2-(4-nitrophenyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 10343891
(2S,4S,5R)-5-[2-[3-(1-acetylpiperidin-4-yl)prop-1-ynyl]-6-aminopurin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 59716266
(2S,3R,4S,5R)-5-[6-amino-2-[2-[(1S)-1-hydroxy-3,3-dimethylcyclohexyl]ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 143134443
methyl 4-[3-[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexane-1-carboxylate
CID 6456013

Frequently Asked Questions

What is the IUPAC name of 5-(6-amino-2-prop-1-ynylpurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The IUPAC name of 5-(6-amino-2-prop-1-ynylpurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (CID 142971076) is 5-(6-amino-2-prop-1-ynylpurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.
What is the SMILES notation for 5-(6-amino-2-prop-1-ynylpurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The canonical SMILES for 5-(6-amino-2-prop-1-ynylpurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is CC#Cc1nc(N)c2ncn(C3OC(C(=O)NCC)C(O)C3O)c2n1.
What is the InChIKey of 5-(6-amino-2-prop-1-ynylpurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The InChIKey is GGUJFRDQIBHHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O4/c1-3-5-7-19-12(16)8-13(20-7)21(6-18-8)15-10(23)9(22)11(25-15)14(24)17-4-2/h6,9-11,15,22-23H,4H2,1-2H3,(H,17,24)(H2,16,19,20).
What are the key properties of 5-(6-amino-2-prop-1-ynylpurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
5-(6-amino-2-prop-1-ynylpurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 346.35 g/mol, XLogP of -1.46, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-amino-2-prop-1-ynylpurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 142971076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).