(1S,2R,6S,7R)-8-(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one

C16H19ClN4O5S — CID 18717778

IUPAC(1S,2R,6S,7R)-8-(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one
SMILESCCCSc1nc(Cl)c([N+](=O)[O-])c(N2C(=O)[C@H]3C[C@@H]2[C@@H]2OC(C)(C)O[C@@H]23)n1
InChIInChI=1S/C16H19ClN4O5S/c1-4-5-27-15-18-12(17)9(21(23)24)13(19-15)20-8-6-7(14(20)22)10-11(8)26-16(2,3)25-10/h7-8,10-11H,4-6H2,1-3H3/t7-,8+,10+,11-/m0/s1
InChIKeyTUYAABSZNSGGAE-URPMGSGRSA-N
MW414.87 g/mol
LogP2.80
Rot. Bonds5

About (1S,2R,6S,7R)-8-(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one

(1S,2R,6S,7R)-8-(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one (PubChem CID 18717778) has the molecular formula C16H19ClN4O5S and a molecular weight of 414.87 g/mol. Its IUPAC name is (1S,2R,6S,7R)-8-(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one.

Molecular Properties

Compound Name(1S,2R,6S,7R)-8-(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one
PubChem CID18717778
Molecular FormulaC16H19ClN4O5S
Molecular Weight414.87 g/mol
Exact Mass414.08
IUPAC Name(1S,2R,6S,7R)-8-(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one
SMILESCCCSc1nc(Cl)c([N+](=O)[O-])c(N2C(=O)[C@H]3C[C@@H]2[C@@H]2OC(C)(C)O[C@@H]23)n1
InChIInChI=1S/C16H19ClN4O5S/c1-4-5-27-15-18-12(17)9(21(23)24)13(19-15)20-8-6-7(14(20)22)10-11(8)26-16(2,3)25-10/h7-8,10-11H,4-6H2,1-3H3/t7-,8+,10+,11-/m0/s1
InChIKeyTUYAABSZNSGGAE-URPMGSGRSA-N
XLogP2.80
TPSA107.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-8-(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one?
The IUPAC name of (1S,2R,6S,7R)-8-(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one (CID 18717778) is (1S,2R,6S,7R)-8-(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one.
What is the SMILES notation for (1S,2R,6S,7R)-8-(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one?
The canonical SMILES for (1S,2R,6S,7R)-8-(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one is CCCSc1nc(Cl)c([N+](=O)[O-])c(N2C(=O)[C@H]3C[C@@H]2[C@@H]2OC(C)(C)O[C@@H]23)n1.
What is the InChIKey of (1S,2R,6S,7R)-8-(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one?
The InChIKey is TUYAABSZNSGGAE-URPMGSGRSA-N. The full InChI is InChI=1S/C16H19ClN4O5S/c1-4-5-27-15-18-12(17)9(21(23)24)13(19-15)20-8-6-7(14(20)22)10-11(8)26-16(2,3)25-10/h7-8,10-11H,4-6H2,1-3H3/t7-,8+,10+,11-/m0/s1.
What are the key properties of (1S,2R,6S,7R)-8-(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one?
(1S,2R,6S,7R)-8-(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one has a molecular weight of 414.87 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-8-(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one is sourced from PubChem (CID 18717778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).