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

C16H21ClN4O3S — CID 20690474

IUPAC(1S,2R,6S,7R)-8-(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one
SMILESCCCSc1nc(Cl)c(N)c(N2C(=O)[C@H]3C[C@@H]2[C@@H]2OC(C)(C)O[C@@H]23)n1
InChIInChI=1S/C16H21ClN4O3S/c1-4-5-25-15-19-12(17)9(18)13(20-15)21-8-6-7(14(21)22)10-11(8)24-16(2,3)23-10/h7-8,10-11H,4-6,18H2,1-3H3/t7-,8+,10+,11-/m0/s1
InChIKeyDZHZROJDSOVZSQ-URPMGSGRSA-N
MW384.89 g/mol
LogP2.47
Rot. Bonds4

About (1S,2R,6S,7R)-8-(5-amino-6-chloro-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-(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one (PubChem CID 20690474) has the molecular formula C16H21ClN4O3S and a molecular weight of 384.89 g/mol. Its IUPAC name is (1S,2R,6S,7R)-8-(5-amino-6-chloro-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-(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one
PubChem CID20690474
Molecular FormulaC16H21ClN4O3S
Molecular Weight384.89 g/mol
Exact Mass384.10
IUPAC Name(1S,2R,6S,7R)-8-(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one
SMILESCCCSc1nc(Cl)c(N)c(N2C(=O)[C@H]3C[C@@H]2[C@@H]2OC(C)(C)O[C@@H]23)n1
InChIInChI=1S/C16H21ClN4O3S/c1-4-5-25-15-19-12(17)9(18)13(20-15)21-8-6-7(14(21)22)10-11(8)24-16(2,3)23-10/h7-8,10-11H,4-6,18H2,1-3H3/t7-,8+,10+,11-/m0/s1
InChIKeyDZHZROJDSOVZSQ-URPMGSGRSA-N
XLogP2.47
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-8-(5-amino-6-chloro-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-(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one (CID 20690474) is (1S,2R,6S,7R)-8-(5-amino-6-chloro-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-(5-amino-6-chloro-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-(5-amino-6-chloro-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)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-(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one?
The InChIKey is DZHZROJDSOVZSQ-URPMGSGRSA-N. The full InChI is InChI=1S/C16H21ClN4O3S/c1-4-5-25-15-19-12(17)9(18)13(20-15)21-8-6-7(14(21)22)10-11(8)24-16(2,3)23-10/h7-8,10-11H,4-6,18H2,1-3H3/t7-,8+,10+,11-/m0/s1.
What are the key properties of (1S,2R,6S,7R)-8-(5-amino-6-chloro-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-(5-amino-6-chloro-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 384.89 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-8-(5-amino-6-chloro-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 20690474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).