2-[6-amino-8-[(3-chloro-1H-indol-2-yl)sulfanyl]purin-9-yl]ethyl acetate

C17H15ClN6O2S — CID 58893118

IUPAC2-[6-amino-8-[(3-chloro-1H-indol-2-yl)sulfanyl]purin-9-yl]ethyl acetate
SMILESCC(=O)OCCn1c(Sc2[nH]c3ccccc3c2Cl)nc2c(N)ncnc21
InChIInChI=1S/C17H15ClN6O2S/c1-9(25)26-7-6-24-15-13(14(19)20-8-21-15)23-17(24)27-16-12(18)10-4-2-3-5-11(10)22-16/h2-5,8,22H,6-7H2,1H3,(H2,19,20,21)
InChIKeyNBLYPUHCIORWPN-UHFFFAOYSA-N
MW402.87 g/mol
LogP3.26
Rot. Bonds5

About 2-[6-amino-8-[(3-chloro-1H-indol-2-yl)sulfanyl]purin-9-yl]ethyl acetate

2-[6-amino-8-[(3-chloro-1H-indol-2-yl)sulfanyl]purin-9-yl]ethyl acetate (PubChem CID 58893118) has the molecular formula C17H15ClN6O2S and a molecular weight of 402.87 g/mol. Its IUPAC name is 2-[6-amino-8-[(3-chloro-1H-indol-2-yl)sulfanyl]purin-9-yl]ethyl acetate.

Molecular Properties

Compound Name2-[6-amino-8-[(3-chloro-1H-indol-2-yl)sulfanyl]purin-9-yl]ethyl acetate
PubChem CID58893118
Molecular FormulaC17H15ClN6O2S
Molecular Weight402.87 g/mol
Exact Mass402.07
IUPAC Name2-[6-amino-8-[(3-chloro-1H-indol-2-yl)sulfanyl]purin-9-yl]ethyl acetate
SMILESCC(=O)OCCn1c(Sc2[nH]c3ccccc3c2Cl)nc2c(N)ncnc21
InChIInChI=1S/C17H15ClN6O2S/c1-9(25)26-7-6-24-15-13(14(19)20-8-21-15)23-17(24)27-16-12(18)10-4-2-3-5-11(10)22-16/h2-5,8,22H,6-7H2,1H3,(H2,19,20,21)
InChIKeyNBLYPUHCIORWPN-UHFFFAOYSA-N
XLogP3.26
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.87
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-8-[(3-chloro-1H-indol-2-yl)sulfanyl]purin-9-yl]ethyl acetate?
The IUPAC name of 2-[6-amino-8-[(3-chloro-1H-indol-2-yl)sulfanyl]purin-9-yl]ethyl acetate (CID 58893118) is 2-[6-amino-8-[(3-chloro-1H-indol-2-yl)sulfanyl]purin-9-yl]ethyl acetate.
What is the SMILES notation for 2-[6-amino-8-[(3-chloro-1H-indol-2-yl)sulfanyl]purin-9-yl]ethyl acetate?
The canonical SMILES for 2-[6-amino-8-[(3-chloro-1H-indol-2-yl)sulfanyl]purin-9-yl]ethyl acetate is CC(=O)OCCn1c(Sc2[nH]c3ccccc3c2Cl)nc2c(N)ncnc21.
What is the InChIKey of 2-[6-amino-8-[(3-chloro-1H-indol-2-yl)sulfanyl]purin-9-yl]ethyl acetate?
The InChIKey is NBLYPUHCIORWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN6O2S/c1-9(25)26-7-6-24-15-13(14(19)20-8-21-15)23-17(24)27-16-12(18)10-4-2-3-5-11(10)22-16/h2-5,8,22H,6-7H2,1H3,(H2,19,20,21).
What are the key properties of 2-[6-amino-8-[(3-chloro-1H-indol-2-yl)sulfanyl]purin-9-yl]ethyl acetate?
2-[6-amino-8-[(3-chloro-1H-indol-2-yl)sulfanyl]purin-9-yl]ethyl acetate has a molecular weight of 402.87 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-8-[(3-chloro-1H-indol-2-yl)sulfanyl]purin-9-yl]ethyl acetate is sourced from PubChem (CID 58893118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).