2-methoxy-3-[[2-methylsulfanyl-9-(oxan-2-yl)purin-6-yl]amino]phenol

C18H21N5O3S — CID 146574557

IUPAC2-methoxy-3-[[2-methylsulfanyl-9-(oxan-2-yl)purin-6-yl]amino]phenol
SMILESCOc1c(O)cccc1Nc1nc(SC)nc2c1ncn2C1CCCCO1
InChIInChI=1S/C18H21N5O3S/c1-25-15-11(6-5-7-12(15)24)20-16-14-17(22-18(21-16)27-2)23(10-19-14)13-8-3-4-9-26-13/h5-7,10,13,24H,3-4,8-9H2,1-2H3,(H,20,21,22)
InChIKeyGYLIARGHNHQFNY-UHFFFAOYSA-N
MW387.47 g/mol
LogP3.71
Rot. Bonds5

About 2-methoxy-3-[[2-methylsulfanyl-9-(oxan-2-yl)purin-6-yl]amino]phenol

2-methoxy-3-[[2-methylsulfanyl-9-(oxan-2-yl)purin-6-yl]amino]phenol (PubChem CID 146574557) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is 2-methoxy-3-[[2-methylsulfanyl-9-(oxan-2-yl)purin-6-yl]amino]phenol.

Molecular Properties

Compound Name2-methoxy-3-[[2-methylsulfanyl-9-(oxan-2-yl)purin-6-yl]amino]phenol
PubChem CID146574557
Molecular FormulaC18H21N5O3S
Molecular Weight387.47 g/mol
Exact Mass387.14
IUPAC Name2-methoxy-3-[[2-methylsulfanyl-9-(oxan-2-yl)purin-6-yl]amino]phenol
SMILESCOc1c(O)cccc1Nc1nc(SC)nc2c1ncn2C1CCCCO1
InChIInChI=1S/C18H21N5O3S/c1-25-15-11(6-5-7-12(15)24)20-16-14-17(22-18(21-16)27-2)23(10-19-14)13-8-3-4-9-26-13/h5-7,10,13,24H,3-4,8-9H2,1-2H3,(H,20,21,22)
InChIKeyGYLIARGHNHQFNY-UHFFFAOYSA-N
XLogP3.71
TPSA94.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[[2-methylsulfanyl-9-(oxan-2-yl)purin-6-yl]amino]phenol?
The IUPAC name of 2-methoxy-3-[[2-methylsulfanyl-9-(oxan-2-yl)purin-6-yl]amino]phenol (CID 146574557) is 2-methoxy-3-[[2-methylsulfanyl-9-(oxan-2-yl)purin-6-yl]amino]phenol.
What is the SMILES notation for 2-methoxy-3-[[2-methylsulfanyl-9-(oxan-2-yl)purin-6-yl]amino]phenol?
The canonical SMILES for 2-methoxy-3-[[2-methylsulfanyl-9-(oxan-2-yl)purin-6-yl]amino]phenol is COc1c(O)cccc1Nc1nc(SC)nc2c1ncn2C1CCCCO1.
What is the InChIKey of 2-methoxy-3-[[2-methylsulfanyl-9-(oxan-2-yl)purin-6-yl]amino]phenol?
The InChIKey is GYLIARGHNHQFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S/c1-25-15-11(6-5-7-12(15)24)20-16-14-17(22-18(21-16)27-2)23(10-19-14)13-8-3-4-9-26-13/h5-7,10,13,24H,3-4,8-9H2,1-2H3,(H,20,21,22).
What are the key properties of 2-methoxy-3-[[2-methylsulfanyl-9-(oxan-2-yl)purin-6-yl]amino]phenol?
2-methoxy-3-[[2-methylsulfanyl-9-(oxan-2-yl)purin-6-yl]amino]phenol has a molecular weight of 387.47 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[[2-methylsulfanyl-9-(oxan-2-yl)purin-6-yl]amino]phenol is sourced from PubChem (CID 146574557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).