(1S,2S,5R)-2-[1-[(7,8-dichloro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

C17H19Cl2N5O4S — CID 170357309

IUPAC(1S,2S,5R)-2-[1-[(7,8-dichloro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCSc1nc2c(Cl)c(Cl)nc(OC(C)[C@H]3NC[C@H]4CC[C@@H]3N4C(=O)O)c2c(=O)[nH]1
InChIInChI=1S/C17H19Cl2N5O4S/c1-6(11-8-4-3-7(5-20-11)24(8)17(26)27)28-15-9-12(10(18)13(19)22-15)21-16(29-2)23-14(9)25/h6-8,11,20H,3-5H2,1-2H3,(H,26,27)(H,21,23,25)/t6?,7-,8+,11-/m1/s1
InChIKeyZAVZDNUCZIRWOV-IOCSBZMTSA-N
MW460.34 g/mol
LogP2.60
Rot. Bonds4

About (1S,2S,5R)-2-[1-[(7,8-dichloro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

(1S,2S,5R)-2-[1-[(7,8-dichloro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 170357309) has the molecular formula C17H19Cl2N5O4S and a molecular weight of 460.34 g/mol. Its IUPAC name is (1S,2S,5R)-2-[1-[(7,8-dichloro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,5R)-2-[1-[(7,8-dichloro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID170357309
Molecular FormulaC17H19Cl2N5O4S
Molecular Weight460.34 g/mol
Exact Mass459.05
IUPAC Name(1S,2S,5R)-2-[1-[(7,8-dichloro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCSc1nc2c(Cl)c(Cl)nc(OC(C)[C@H]3NC[C@H]4CC[C@@H]3N4C(=O)O)c2c(=O)[nH]1
InChIInChI=1S/C17H19Cl2N5O4S/c1-6(11-8-4-3-7(5-20-11)24(8)17(26)27)28-15-9-12(10(18)13(19)22-15)21-16(29-2)23-14(9)25/h6-8,11,20H,3-5H2,1-2H3,(H,26,27)(H,21,23,25)/t6?,7-,8+,11-/m1/s1
InChIKeyZAVZDNUCZIRWOV-IOCSBZMTSA-N
XLogP2.60
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.34
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-2-[1-[(7,8-dichloro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of (1S,2S,5R)-2-[1-[(7,8-dichloro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (CID 170357309) is (1S,2S,5R)-2-[1-[(7,8-dichloro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for (1S,2S,5R)-2-[1-[(7,8-dichloro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for (1S,2S,5R)-2-[1-[(7,8-dichloro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is CSc1nc2c(Cl)c(Cl)nc(OC(C)[C@H]3NC[C@H]4CC[C@@H]3N4C(=O)O)c2c(=O)[nH]1.
What is the InChIKey of (1S,2S,5R)-2-[1-[(7,8-dichloro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is ZAVZDNUCZIRWOV-IOCSBZMTSA-N. The full InChI is InChI=1S/C17H19Cl2N5O4S/c1-6(11-8-4-3-7(5-20-11)24(8)17(26)27)28-15-9-12(10(18)13(19)22-15)21-16(29-2)23-14(9)25/h6-8,11,20H,3-5H2,1-2H3,(H,26,27)(H,21,23,25)/t6?,7-,8+,11-/m1/s1.
What are the key properties of (1S,2S,5R)-2-[1-[(7,8-dichloro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
(1S,2S,5R)-2-[1-[(7,8-dichloro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 460.34 g/mol, XLogP of 2.60, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-2-[1-[(7,8-dichloro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 170357309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).