2-[[2-amino-9-(2-hydroxyethyl)-6-oxo-1H-purin-8-yl]sulfanyl]-N-(2-methylpropyl)acetamide

C13H20N6O3S — CID 139523369

IUPAC2-[[2-amino-9-(2-hydroxyethyl)-6-oxo-1H-purin-8-yl]sulfanyl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)CSc1nc2c(=O)[nH]c(N)nc2n1CCO
InChIInChI=1S/C13H20N6O3S/c1-7(2)5-15-8(21)6-23-13-16-9-10(19(13)3-4-20)17-12(14)18-11(9)22/h7,20H,3-6H2,1-2H3,(H,15,21)(H3,14,17,18,22)
InChIKeyKVDMACSSZOVCPW-UHFFFAOYSA-N
MW340.41 g/mol
LogP-0.44
Rot. Bonds7

About 2-[[2-amino-9-(2-hydroxyethyl)-6-oxo-1H-purin-8-yl]sulfanyl]-N-(2-methylpropyl)acetamide

2-[[2-amino-9-(2-hydroxyethyl)-6-oxo-1H-purin-8-yl]sulfanyl]-N-(2-methylpropyl)acetamide (PubChem CID 139523369) has the molecular formula C13H20N6O3S and a molecular weight of 340.41 g/mol. Its IUPAC name is 2-[[2-amino-9-(2-hydroxyethyl)-6-oxo-1H-purin-8-yl]sulfanyl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[[2-amino-9-(2-hydroxyethyl)-6-oxo-1H-purin-8-yl]sulfanyl]-N-(2-methylpropyl)acetamide
PubChem CID139523369
Molecular FormulaC13H20N6O3S
Molecular Weight340.41 g/mol
Exact Mass340.13
IUPAC Name2-[[2-amino-9-(2-hydroxyethyl)-6-oxo-1H-purin-8-yl]sulfanyl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)CSc1nc2c(=O)[nH]c(N)nc2n1CCO
InChIInChI=1S/C13H20N6O3S/c1-7(2)5-15-8(21)6-23-13-16-9-10(19(13)3-4-20)17-12(14)18-11(9)22/h7,20H,3-6H2,1-2H3,(H,15,21)(H3,14,17,18,22)
InChIKeyKVDMACSSZOVCPW-UHFFFAOYSA-N
XLogP-0.44
TPSA138.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[2-amino-9-(2-hydroxyethyl)-6-oxo-1H-purin-8-yl]sulfanyl]-N-(2-methylpropyl)acetamide with MolForge

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Related Compounds

2-[[2-amino-9-(2-hydroxyethyl)-6-oxo-1H-purin-8-yl]sulfanyl]-N-propylacetamide
CID 166788995
2-amino-8-(1,3-benzothiazol-2-ylsulfanyl)-9-(2-hydroxyethyl)-1H-purin-6-one
CID 166788821
2-amino-8-[2-(1-benzyltriazol-4-yl)ethylsulfanyl]-9-(2-hydroxyethyl)-1H-purin-6-one
CID 166788906
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide
CID 7876321
2-amino-8-bromo-9-(6-hydroxyhexyl)-1H-purin-6-one
CID 135415602
2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-8-(111C)methoxy-1H-purin-6-one
CID 177418333
3-(2-amino-6-oxo-1H-purin-9-yl)-N-(2,3-dihydroxypropyl)propanamide
CID 135422925
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methylpropyl)acetamide
CID 2696216
3-(2-amino-8-methyl-6-oxo-1H-purin-9-yl)propanoic acid
CID 137158185
2-[2-amino-8-(2-methylpropanoyl)-6-oxo-1H-purin-9-yl]acetic acid
CID 135988429
N-(2-methylpropyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24761669
methyl 2-[2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 8868916

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-9-(2-hydroxyethyl)-6-oxo-1H-purin-8-yl]sulfanyl]-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-[[2-amino-9-(2-hydroxyethyl)-6-oxo-1H-purin-8-yl]sulfanyl]-N-(2-methylpropyl)acetamide (CID 139523369) is 2-[[2-amino-9-(2-hydroxyethyl)-6-oxo-1H-purin-8-yl]sulfanyl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[[2-amino-9-(2-hydroxyethyl)-6-oxo-1H-purin-8-yl]sulfanyl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-[[2-amino-9-(2-hydroxyethyl)-6-oxo-1H-purin-8-yl]sulfanyl]-N-(2-methylpropyl)acetamide is CC(C)CNC(=O)CSc1nc2c(=O)[nH]c(N)nc2n1CCO.
What is the InChIKey of 2-[[2-amino-9-(2-hydroxyethyl)-6-oxo-1H-purin-8-yl]sulfanyl]-N-(2-methylpropyl)acetamide?
The InChIKey is KVDMACSSZOVCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O3S/c1-7(2)5-15-8(21)6-23-13-16-9-10(19(13)3-4-20)17-12(14)18-11(9)22/h7,20H,3-6H2,1-2H3,(H,15,21)(H3,14,17,18,22).
What are the key properties of 2-[[2-amino-9-(2-hydroxyethyl)-6-oxo-1H-purin-8-yl]sulfanyl]-N-(2-methylpropyl)acetamide?
2-[[2-amino-9-(2-hydroxyethyl)-6-oxo-1H-purin-8-yl]sulfanyl]-N-(2-methylpropyl)acetamide has a molecular weight of 340.41 g/mol, XLogP of -0.44, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-9-(2-hydroxyethyl)-6-oxo-1H-purin-8-yl]sulfanyl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 139523369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).