N-[3-[6-amino-8-(2-ethynyl-5-methoxyphenyl)sulfanylpurin-9-yl]propyl]methanesulfonamide

C18H20N6O3S2 — CID 122667828

IUPACN-[3-[6-amino-8-(2-ethynyl-5-methoxyphenyl)sulfanylpurin-9-yl]propyl]methanesulfonamide
SMILESC#Cc1ccc(OC)cc1Sc1nc2c(N)ncnc2n1CCCNS(C)(=O)=O
InChIInChI=1S/C18H20N6O3S2/c1-4-12-6-7-13(27-2)10-14(12)28-18-23-15-16(19)20-11-21-17(15)24(18)9-5-8-22-29(3,25)26/h1,6-7,10-11,22H,5,8-9H2,2-3H3,(H2,19,20,21)
InChIKeyGFQQYOJYXRAXOR-UHFFFAOYSA-N
MW432.53 g/mol
LogP1.49
Rot. Bonds8

About N-[3-[6-amino-8-(2-ethynyl-5-methoxyphenyl)sulfanylpurin-9-yl]propyl]methanesulfonamide

N-[3-[6-amino-8-(2-ethynyl-5-methoxyphenyl)sulfanylpurin-9-yl]propyl]methanesulfonamide (PubChem CID 122667828) has the molecular formula C18H20N6O3S2 and a molecular weight of 432.53 g/mol. Its IUPAC name is N-[3-[6-amino-8-(2-ethynyl-5-methoxyphenyl)sulfanylpurin-9-yl]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[6-amino-8-(2-ethynyl-5-methoxyphenyl)sulfanylpurin-9-yl]propyl]methanesulfonamide
PubChem CID122667828
Molecular FormulaC18H20N6O3S2
Molecular Weight432.53 g/mol
Exact Mass432.10
IUPAC NameN-[3-[6-amino-8-(2-ethynyl-5-methoxyphenyl)sulfanylpurin-9-yl]propyl]methanesulfonamide
SMILESC#Cc1ccc(OC)cc1Sc1nc2c(N)ncnc2n1CCCNS(C)(=O)=O
InChIInChI=1S/C18H20N6O3S2/c1-4-12-6-7-13(27-2)10-14(12)28-18-23-15-16(19)20-11-21-17(15)24(18)9-5-8-22-29(3,25)26/h1,6-7,10-11,22H,5,8-9H2,2-3H3,(H2,19,20,21)
InChIKeyGFQQYOJYXRAXOR-UHFFFAOYSA-N
XLogP1.49
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-8-(2-ethynyl-5-methoxyphenyl)sulfanylpurin-9-yl]propyl]methanesulfonamide?
The IUPAC name of N-[3-[6-amino-8-(2-ethynyl-5-methoxyphenyl)sulfanylpurin-9-yl]propyl]methanesulfonamide (CID 122667828) is N-[3-[6-amino-8-(2-ethynyl-5-methoxyphenyl)sulfanylpurin-9-yl]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[6-amino-8-(2-ethynyl-5-methoxyphenyl)sulfanylpurin-9-yl]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[6-amino-8-(2-ethynyl-5-methoxyphenyl)sulfanylpurin-9-yl]propyl]methanesulfonamide is C#Cc1ccc(OC)cc1Sc1nc2c(N)ncnc2n1CCCNS(C)(=O)=O.
What is the InChIKey of N-[3-[6-amino-8-(2-ethynyl-5-methoxyphenyl)sulfanylpurin-9-yl]propyl]methanesulfonamide?
The InChIKey is GFQQYOJYXRAXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3S2/c1-4-12-6-7-13(27-2)10-14(12)28-18-23-15-16(19)20-11-21-17(15)24(18)9-5-8-22-29(3,25)26/h1,6-7,10-11,22H,5,8-9H2,2-3H3,(H2,19,20,21).
What are the key properties of N-[3-[6-amino-8-(2-ethynyl-5-methoxyphenyl)sulfanylpurin-9-yl]propyl]methanesulfonamide?
N-[3-[6-amino-8-(2-ethynyl-5-methoxyphenyl)sulfanylpurin-9-yl]propyl]methanesulfonamide has a molecular weight of 432.53 g/mol, XLogP of 1.49, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-amino-8-(2-ethynyl-5-methoxyphenyl)sulfanylpurin-9-yl]propyl]methanesulfonamide is sourced from PubChem (CID 122667828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).