2-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-4-(2,3-dihydroxypropylamino)-8H-pteridin-7-one

C17H18ClN5O4S — CID 70114924

IUPAC2-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-4-(2,3-dihydroxypropylamino)-8H-pteridin-7-one
SMILESCOc1ccc(CSc2nc(NCC(O)CO)c3ncc(=O)[nH]c3n2)cc1Cl
InChIInChI=1S/C17H18ClN5O4S/c1-27-12-3-2-9(4-11(12)18)8-28-17-22-15(20-5-10(25)7-24)14-16(23-17)21-13(26)6-19-14/h2-4,6,10,24-25H,5,7-8H2,1H3,(H2,20,21,22,23,26)
InChIKeyWKQARTXRVCNMFP-UHFFFAOYSA-N
MW423.88 g/mol
LogP1.43
Rot. Bonds8

About 2-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-4-(2,3-dihydroxypropylamino)-8H-pteridin-7-one

2-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-4-(2,3-dihydroxypropylamino)-8H-pteridin-7-one (PubChem CID 70114924) has the molecular formula C17H18ClN5O4S and a molecular weight of 423.88 g/mol. Its IUPAC name is 2-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-4-(2,3-dihydroxypropylamino)-8H-pteridin-7-one.

Molecular Properties

Compound Name2-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-4-(2,3-dihydroxypropylamino)-8H-pteridin-7-one
PubChem CID70114924
Molecular FormulaC17H18ClN5O4S
Molecular Weight423.88 g/mol
Exact Mass423.08
IUPAC Name2-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-4-(2,3-dihydroxypropylamino)-8H-pteridin-7-one
SMILESCOc1ccc(CSc2nc(NCC(O)CO)c3ncc(=O)[nH]c3n2)cc1Cl
InChIInChI=1S/C17H18ClN5O4S/c1-27-12-3-2-9(4-11(12)18)8-28-17-22-15(20-5-10(25)7-24)14-16(23-17)21-13(26)6-19-14/h2-4,6,10,24-25H,5,7-8H2,1H3,(H2,20,21,22,23,26)
InChIKeyWKQARTXRVCNMFP-UHFFFAOYSA-N
XLogP1.43
TPSA133.25 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.88
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-4-(2,3-dihydroxypropylamino)-8H-pteridin-7-one?
The IUPAC name of 2-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-4-(2,3-dihydroxypropylamino)-8H-pteridin-7-one (CID 70114924) is 2-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-4-(2,3-dihydroxypropylamino)-8H-pteridin-7-one.
What is the SMILES notation for 2-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-4-(2,3-dihydroxypropylamino)-8H-pteridin-7-one?
The canonical SMILES for 2-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-4-(2,3-dihydroxypropylamino)-8H-pteridin-7-one is COc1ccc(CSc2nc(NCC(O)CO)c3ncc(=O)[nH]c3n2)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-4-(2,3-dihydroxypropylamino)-8H-pteridin-7-one?
The InChIKey is WKQARTXRVCNMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O4S/c1-27-12-3-2-9(4-11(12)18)8-28-17-22-15(20-5-10(25)7-24)14-16(23-17)21-13(26)6-19-14/h2-4,6,10,24-25H,5,7-8H2,1H3,(H2,20,21,22,23,26).
What are the key properties of 2-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-4-(2,3-dihydroxypropylamino)-8H-pteridin-7-one?
2-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-4-(2,3-dihydroxypropylamino)-8H-pteridin-7-one has a molecular weight of 423.88 g/mol, XLogP of 1.43, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-4-(2,3-dihydroxypropylamino)-8H-pteridin-7-one is sourced from PubChem (CID 70114924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).