15-[2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethylsulfanyl]-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione

C31H47N5O7S — CID 142660672

IUPAC15-[2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethylsulfanyl]-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione
SMILESCCC1OC(=O)C(C)C(O)C(C)CC(C)(OC)CC(C)C(=O)C(C)C2C(SCCn3ncc4c(N)ncnc43)C(=O)OC12C
InChIInChI=1S/C31H47N5O7S/c1-9-21-31(7)22(25(29(40)43-31)44-11-10-36-27-20(14-35-36)26(32)33-15-34-27)18(4)23(37)16(2)12-30(6,41-8)13-17(3)24(38)19(5)28(39)42-21/h14-19,21-22,24-25,38H,9-13H2,1-8H3,(H2,32,33,34)
InChIKeyMDYFVVAVBRUPTH-UHFFFAOYSA-N
MW633.81 g/mol
LogP3.44
Rot. Bonds6

About 15-[2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethylsulfanyl]-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione

15-[2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethylsulfanyl]-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione (PubChem CID 142660672) has the molecular formula C31H47N5O7S and a molecular weight of 633.81 g/mol. Its IUPAC name is 15-[2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethylsulfanyl]-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione.

Molecular Properties

Compound Name15-[2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethylsulfanyl]-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione
PubChem CID142660672
Molecular FormulaC31H47N5O7S
Molecular Weight633.81 g/mol
Exact Mass633.32
IUPAC Name15-[2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethylsulfanyl]-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione
SMILESCCC1OC(=O)C(C)C(O)C(C)CC(C)(OC)CC(C)C(=O)C(C)C2C(SCCn3ncc4c(N)ncnc43)C(=O)OC12C
InChIInChI=1S/C31H47N5O7S/c1-9-21-31(7)22(25(29(40)43-31)44-11-10-36-27-20(14-35-36)26(32)33-15-34-27)18(4)23(37)16(2)12-30(6,41-8)13-17(3)24(38)19(5)28(39)42-21/h14-19,21-22,24-25,38H,9-13H2,1-8H3,(H2,32,33,34)
InChIKeyMDYFVVAVBRUPTH-UHFFFAOYSA-N
XLogP3.44
TPSA168.75 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.81
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 15-[2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethylsulfanyl]-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 15-[2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethylsulfanyl]-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione?
The IUPAC name of 15-[2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethylsulfanyl]-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione (CID 142660672) is 15-[2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethylsulfanyl]-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione.
What is the SMILES notation for 15-[2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethylsulfanyl]-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione?
The canonical SMILES for 15-[2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethylsulfanyl]-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione is CCC1OC(=O)C(C)C(O)C(C)CC(C)(OC)CC(C)C(=O)C(C)C2C(SCCn3ncc4c(N)ncnc43)C(=O)OC12C.
What is the InChIKey of 15-[2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethylsulfanyl]-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione?
The InChIKey is MDYFVVAVBRUPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N5O7S/c1-9-21-31(7)22(25(29(40)43-31)44-11-10-36-27-20(14-35-36)26(32)33-15-34-27)18(4)23(37)16(2)12-30(6,41-8)13-17(3)24(38)19(5)28(39)42-21/h14-19,21-22,24-25,38H,9-13H2,1-8H3,(H2,32,33,34).
What are the key properties of 15-[2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethylsulfanyl]-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione?
15-[2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethylsulfanyl]-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione has a molecular weight of 633.81 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethylsulfanyl]-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione is sourced from PubChem (CID 142660672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).