10-hydroxy-10-[(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylic acid

C18H23N5O4S — CID 139369985

IUPAC10-hydroxy-10-[(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylic acid
SMILESCSc1ncc2c(=O)n(CC3(O)CCN(C(=O)O)CC34CCCC4)cnc2n1
InChIInChI=1S/C18H23N5O4S/c1-28-15-19-8-12-13(21-15)20-11-23(14(12)24)10-18(27)6-7-22(16(25)26)9-17(18)4-2-3-5-17/h8,11,27H,2-7,9-10H2,1H3,(H,25,26)
InChIKeyMKZJJMUBUYVGPJ-UHFFFAOYSA-N
MW405.48 g/mol
LogP1.58
Rot. Bonds3

About 10-hydroxy-10-[(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylic acid

10-hydroxy-10-[(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylic acid (PubChem CID 139369985) has the molecular formula C18H23N5O4S and a molecular weight of 405.48 g/mol. Its IUPAC name is 10-hydroxy-10-[(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylic acid.

Molecular Properties

Compound Name10-hydroxy-10-[(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylic acid
PubChem CID139369985
Molecular FormulaC18H23N5O4S
Molecular Weight405.48 g/mol
Exact Mass405.15
IUPAC Name10-hydroxy-10-[(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylic acid
SMILESCSc1ncc2c(=O)n(CC3(O)CCN(C(=O)O)CC34CCCC4)cnc2n1
InChIInChI=1S/C18H23N5O4S/c1-28-15-19-8-12-13(21-15)20-11-23(14(12)24)10-18(27)6-7-22(16(25)26)9-17(18)4-2-3-5-17/h8,11,27H,2-7,9-10H2,1H3,(H,25,26)
InChIKeyMKZJJMUBUYVGPJ-UHFFFAOYSA-N
XLogP1.58
TPSA121.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 10-hydroxy-10-[(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylic acid?
The IUPAC name of 10-hydroxy-10-[(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylic acid (CID 139369985) is 10-hydroxy-10-[(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylic acid.
What is the SMILES notation for 10-hydroxy-10-[(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylic acid?
The canonical SMILES for 10-hydroxy-10-[(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylic acid is CSc1ncc2c(=O)n(CC3(O)CCN(C(=O)O)CC34CCCC4)cnc2n1.
What is the InChIKey of 10-hydroxy-10-[(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylic acid?
The InChIKey is MKZJJMUBUYVGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4S/c1-28-15-19-8-12-13(21-15)20-11-23(14(12)24)10-18(27)6-7-22(16(25)26)9-17(18)4-2-3-5-17/h8,11,27H,2-7,9-10H2,1H3,(H,25,26).
What are the key properties of 10-hydroxy-10-[(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylic acid?
10-hydroxy-10-[(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylic acid has a molecular weight of 405.48 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hydroxy-10-[(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylic acid is sourced from PubChem (CID 139369985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).