9-(2-aminoethyl)-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine

C16H14N6O2S — CID 87274714

IUPAC9-(2-aminoethyl)-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine
SMILESC#Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCN)OCO2
InChIInChI=1S/C16H14N6O2S/c1-2-9-5-10-11(24-8-23-10)6-12(9)25-16-21-13-14(18)19-7-20-15(13)22(16)4-3-17/h1,5-7H,3-4,8,17H2,(H2,18,19,20)
InChIKeyYMCCRIPIFPZVNP-UHFFFAOYSA-N
MW354.40 g/mol
LogP1.23
Rot. Bonds4

About 9-(2-aminoethyl)-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine

9-(2-aminoethyl)-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine (PubChem CID 87274714) has the molecular formula C16H14N6O2S and a molecular weight of 354.40 g/mol. Its IUPAC name is 9-(2-aminoethyl)-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine.

Molecular Properties

Compound Name9-(2-aminoethyl)-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine
PubChem CID87274714
Molecular FormulaC16H14N6O2S
Molecular Weight354.40 g/mol
Exact Mass354.09
IUPAC Name9-(2-aminoethyl)-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine
SMILESC#Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCN)OCO2
InChIInChI=1S/C16H14N6O2S/c1-2-9-5-10-11(24-8-23-10)6-12(9)25-16-21-13-14(18)19-7-20-15(13)22(16)4-3-17/h1,5-7H,3-4,8,17H2,(H2,18,19,20)
InChIKeyYMCCRIPIFPZVNP-UHFFFAOYSA-N
XLogP1.23
TPSA114.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

9-(3-aminopropyl)-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine
CID 87274785
3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propanamide
CID 90073357
N-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]ethanesulfonamide
CID 121353087
N-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]-2,2-dimethylpropanamide
CID 90073015
N-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]cyclopropene-1-sulfonamide
CID 122513023
1-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-3-(tert-butylamino)propan-2-ol
CID 87274900
8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-pent-4-ynylpurin-6-amine
CID 11677337
6-amino-8-[(7-ethynyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-9-[2-[2-(sulfinatoamino)ethylamino]ethyl]purine
CID 123937591
1-[3-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone
CID 88852923
9-(4-aminobutyl)-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine
CID 121353024
9-[3-(tert-butylamino)propyl]-8-[(6-ethynyl-4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfanyl]purin-6-amine
CID 88852978
4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanamide
CID 68653127

Frequently Asked Questions

What is the IUPAC name of 9-(2-aminoethyl)-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine?
The IUPAC name of 9-(2-aminoethyl)-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine (CID 87274714) is 9-(2-aminoethyl)-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine.
What is the SMILES notation for 9-(2-aminoethyl)-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine?
The canonical SMILES for 9-(2-aminoethyl)-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine is C#Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCN)OCO2.
What is the InChIKey of 9-(2-aminoethyl)-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine?
The InChIKey is YMCCRIPIFPZVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O2S/c1-2-9-5-10-11(24-8-23-10)6-12(9)25-16-21-13-14(18)19-7-20-15(13)22(16)4-3-17/h1,5-7H,3-4,8,17H2,(H2,18,19,20).
What are the key properties of 9-(2-aminoethyl)-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine?
9-(2-aminoethyl)-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine has a molecular weight of 354.40 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-aminoethyl)-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine is sourced from PubChem (CID 87274714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).