2-amino-9-methyl-1H-purin-6-one;9-methyl-6-(propan-2-ylsulfanylmethoxy)purin-2-amine;2-methylsulfanylpropane

C20H32N10O2S2 — CID 159212445

IUPAC2-amino-9-methyl-1H-purin-6-one;9-methyl-6-(propan-2-ylsulfanylmethoxy)purin-2-amine;2-methylsulfanylpropane
SMILESCC(C)SCOc1nc(N)nc2c1ncn2C.CSC(C)C.Cn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C10H15N5OS.C6H7N5O.C4H10S/c1-6(2)17-5-16-9-7-8(13-10(11)14-9)15(3)4-12-7;1-11-2-8-3-4(11)9-6(7)10-5(3)12;1-4(2)5-3/h4,6H,5H2,1-3H3,(H2,11,13,14);2H,1H3,(H3,7,9,10,12);4H,1-3H3
InChIKeyKQQVQDZGSOQNKQ-UHFFFAOYSA-N
MW508.68 g/mol
LogP2.42
Rot. Bonds5

About 2-amino-9-methyl-1H-purin-6-one;9-methyl-6-(propan-2-ylsulfanylmethoxy)purin-2-amine;2-methylsulfanylpropane

2-amino-9-methyl-1H-purin-6-one;9-methyl-6-(propan-2-ylsulfanylmethoxy)purin-2-amine;2-methylsulfanylpropane (PubChem CID 159212445) has the molecular formula C20H32N10O2S2 and a molecular weight of 508.68 g/mol. Its IUPAC name is 2-amino-9-methyl-1H-purin-6-one;9-methyl-6-(propan-2-ylsulfanylmethoxy)purin-2-amine;2-methylsulfanylpropane.

Molecular Properties

Compound Name2-amino-9-methyl-1H-purin-6-one;9-methyl-6-(propan-2-ylsulfanylmethoxy)purin-2-amine;2-methylsulfanylpropane
PubChem CID159212445
Molecular FormulaC20H32N10O2S2
Molecular Weight508.68 g/mol
Exact Mass508.22
IUPAC Name2-amino-9-methyl-1H-purin-6-one;9-methyl-6-(propan-2-ylsulfanylmethoxy)purin-2-amine;2-methylsulfanylpropane
SMILESCC(C)SCOc1nc(N)nc2c1ncn2C.CSC(C)C.Cn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C10H15N5OS.C6H7N5O.C4H10S/c1-6(2)17-5-16-9-7-8(13-10(11)14-9)15(3)4-12-7;1-11-2-8-3-4(11)9-6(7)10-5(3)12;1-4(2)5-3/h4,6H,5H2,1-3H3,(H2,11,13,14);2H,1H3,(H3,7,9,10,12);4H,1-3H3
InChIKeyKQQVQDZGSOQNKQ-UHFFFAOYSA-N
XLogP2.42
TPSA168.44 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.68
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-amino-9-methyl-1H-purin-6-one;9-methyl-6-(propan-2-ylsulfanylmethoxy)purin-2-amine;2-methylsulfanylpropane with MolForge

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Related Compounds

azane;bis(6-methoxy-9-methylpurin-2-amine);platinum(2+);dichloride
CID 3081836
2-amino-9-methyl-1H-purin-6-one;2-amino-1-methylpyrimidin-4-one;ethane
CID 142113883
2-amino-9-(1-methoxyethyl)-1H-purin-6-one
CID 135996340
2-amino-9-(2-aminoethyl)-1H-purin-6-one;hydrochloride
CID 162422020
2-amino-9-ethyl-1H-purin-6-one
CID 135415584
2-amino-9-octyl-1H-purin-6-one
CID 135415590
2-amino-9-[2-amino-6-(methoxyamino)purin-9-yl]-1H-purin-6-one
CID 170160535
2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]propylphosphonic acid
CID 135867622
2-amino-9-(3,3-dibromopropyl)-1H-purin-6-one
CID 175411910
2-amino-9-(2-hydroxyethyl)-1H-purin-6-one;ethane;methanol
CID 153365638
2-amino-9-(1-hydroxypropyl)-1H-purin-6-one
CID 137154787
4-(2-amino-9-methylpurin-6-yl)oxybut-2-yn-1-ol;cyclooctane
CID 176575034

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-methyl-1H-purin-6-one;9-methyl-6-(propan-2-ylsulfanylmethoxy)purin-2-amine;2-methylsulfanylpropane?
The IUPAC name of 2-amino-9-methyl-1H-purin-6-one;9-methyl-6-(propan-2-ylsulfanylmethoxy)purin-2-amine;2-methylsulfanylpropane (CID 159212445) is 2-amino-9-methyl-1H-purin-6-one;9-methyl-6-(propan-2-ylsulfanylmethoxy)purin-2-amine;2-methylsulfanylpropane.
What is the SMILES notation for 2-amino-9-methyl-1H-purin-6-one;9-methyl-6-(propan-2-ylsulfanylmethoxy)purin-2-amine;2-methylsulfanylpropane?
The canonical SMILES for 2-amino-9-methyl-1H-purin-6-one;9-methyl-6-(propan-2-ylsulfanylmethoxy)purin-2-amine;2-methylsulfanylpropane is CC(C)SCOc1nc(N)nc2c1ncn2C.CSC(C)C.Cn1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-amino-9-methyl-1H-purin-6-one;9-methyl-6-(propan-2-ylsulfanylmethoxy)purin-2-amine;2-methylsulfanylpropane?
The InChIKey is KQQVQDZGSOQNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5OS.C6H7N5O.C4H10S/c1-6(2)17-5-16-9-7-8(13-10(11)14-9)15(3)4-12-7;1-11-2-8-3-4(11)9-6(7)10-5(3)12;1-4(2)5-3/h4,6H,5H2,1-3H3,(H2,11,13,14);2H,1H3,(H3,7,9,10,12);4H,1-3H3.
What are the key properties of 2-amino-9-methyl-1H-purin-6-one;9-methyl-6-(propan-2-ylsulfanylmethoxy)purin-2-amine;2-methylsulfanylpropane?
2-amino-9-methyl-1H-purin-6-one;9-methyl-6-(propan-2-ylsulfanylmethoxy)purin-2-amine;2-methylsulfanylpropane has a molecular weight of 508.68 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-methyl-1H-purin-6-one;9-methyl-6-(propan-2-ylsulfanylmethoxy)purin-2-amine;2-methylsulfanylpropane is sourced from PubChem (CID 159212445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).