6-amino-9-benzyl-2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-7H-purin-8-one

C17H19N5O3S — CID 18332722

IUPAC6-amino-9-benzyl-2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-7H-purin-8-one
SMILESNc1nc(SCCC2OCCO2)nc2c1[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C17H19N5O3S/c18-14-13-15(21-16(20-14)26-9-6-12-24-7-8-25-12)22(17(23)19-13)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,19,23)(H2,18,20,21)
InChIKeyOEOJUVGFWMZPGL-UHFFFAOYSA-N
MW373.44 g/mol
LogP1.61
Rot. Bonds6

About 6-amino-9-benzyl-2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-7H-purin-8-one

6-amino-9-benzyl-2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-7H-purin-8-one (PubChem CID 18332722) has the molecular formula C17H19N5O3S and a molecular weight of 373.44 g/mol. Its IUPAC name is 6-amino-9-benzyl-2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-benzyl-2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-7H-purin-8-one
PubChem CID18332722
Molecular FormulaC17H19N5O3S
Molecular Weight373.44 g/mol
Exact Mass373.12
IUPAC Name6-amino-9-benzyl-2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-7H-purin-8-one
SMILESNc1nc(SCCC2OCCO2)nc2c1[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C17H19N5O3S/c18-14-13-15(21-16(20-14)26-9-6-12-24-7-8-25-12)22(17(23)19-13)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,19,23)(H2,18,20,21)
InChIKeyOEOJUVGFWMZPGL-UHFFFAOYSA-N
XLogP1.61
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-amino-9-benzyl-2-(methylsulfanylmethylsulfanyl)-7H-purin-8-one
CID 18332763
6-amino-9-benzyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-7H-purin-8-one
CID 67263339
ethyl 2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanyl]acetate
CID 67263274
3-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanylmethyl]benzoic acid
CID 59382593
2-[3-[[6-amino-2-(2-hydroxyethylsulfanyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetic acid
CID 59382598
6-amino-2-(3-chloropropylsulfanyl)-9-[(4-fluorophenyl)methyl]-7H-purin-8-one
CID 134469223
4-amino-8-benzyl-2-benzylsulfanyl-5H-pteridine-6,7-dione
CID 25269044
methyl 3-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanylmethyl]benzoate
CID 67263289
6-amino-9-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfanyl-7H-purin-8-one
CID 122671882
6-amino-9-benzyl-2-propylsulfanyloxy-7H-purin-8-one
CID 175203948
6-amino-9-[(4-chloro-3-fluorophenyl)methyl]-2-propylsulfanyl-7H-purin-8-one
CID 122671942
(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)methylphosphonic acid
CID 11771998

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-benzyl-2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-7H-purin-8-one?
The IUPAC name of 6-amino-9-benzyl-2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-7H-purin-8-one (CID 18332722) is 6-amino-9-benzyl-2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-benzyl-2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-9-benzyl-2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-7H-purin-8-one is Nc1nc(SCCC2OCCO2)nc2c1[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of 6-amino-9-benzyl-2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-7H-purin-8-one?
The InChIKey is OEOJUVGFWMZPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3S/c18-14-13-15(21-16(20-14)26-9-6-12-24-7-8-25-12)22(17(23)19-13)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,19,23)(H2,18,20,21).
What are the key properties of 6-amino-9-benzyl-2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-7H-purin-8-one?
6-amino-9-benzyl-2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-7H-purin-8-one has a molecular weight of 373.44 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-benzyl-2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-7H-purin-8-one is sourced from PubChem (CID 18332722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).