2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;ethane

C21H27N5O4 — CID 90993426

IUPAC2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;ethane
SMILESCC.OCC1OC(n2cnc3c(N4CCc5ccccc5C4)ncnc32)C(O)C1O
InChIInChI=1S/C19H21N5O4.C2H6/c25-8-13-15(26)16(27)19(28-13)24-10-22-14-17(20-9-21-18(14)24)23-6-5-11-3-1-2-4-12(11)7-23;1-2/h1-4,9-10,13,15-16,19,25-27H,5-8H2;1-2H3
InChIKeyJIFWBCQSQSIMRX-UHFFFAOYSA-N
MW413.48 g/mol
LogP1.03
Rot. Bonds3

About 2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;ethane

2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;ethane (PubChem CID 90993426) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is 2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;ethane.

Molecular Properties

Compound Name2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;ethane
PubChem CID90993426
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Name2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;ethane
SMILESCC.OCC1OC(n2cnc3c(N4CCc5ccccc5C4)ncnc32)C(O)C1O
InChIInChI=1S/C19H21N5O4.C2H6/c25-8-13-15(26)16(27)19(28-13)24-10-22-14-17(20-9-21-18(14)24)23-6-5-11-3-1-2-4-12(11)7-23;1-2/h1-4,9-10,13,15-16,19,25-27H,5-8H2;1-2H3
InChIKeyJIFWBCQSQSIMRX-UHFFFAOYSA-N
XLogP1.03
TPSA116.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;ethane with MolForge

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Related Compounds

(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)purin-9-yl]oxolane-3,4-diol
CID 10135424
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-(6-piperidin-1-ylpurin-9-yl)oxolane-3,4-diol
CID 928080
2-(hydroxymethyl)-5-[6-(1,2,3,4-tetrahydronaphthalen-2-ylamino)purin-9-yl]oxolane-3,4-diol
CID 14888644
(2R,3R,4S,5R)-2-[4-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 142808625
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-propylpurin-9-yl)oxolane-3,4-diol
CID 57398955
(2R,4R,5R)-2-(6-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11957679
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2R,3R,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 12810918
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;ethane?
The IUPAC name of 2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;ethane (CID 90993426) is 2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;ethane.
What is the SMILES notation for 2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;ethane?
The canonical SMILES for 2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;ethane is CC.OCC1OC(n2cnc3c(N4CCc5ccccc5C4)ncnc32)C(O)C1O.
What is the InChIKey of 2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;ethane?
The InChIKey is JIFWBCQSQSIMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4.C2H6/c25-8-13-15(26)16(27)19(28-13)24-10-22-14-17(20-9-21-18(14)24)23-6-5-11-3-1-2-4-12(11)7-23;1-2/h1-4,9-10,13,15-16,19,25-27H,5-8H2;1-2H3.
What are the key properties of 2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;ethane?
2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;ethane has a molecular weight of 413.48 g/mol, XLogP of 1.03, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;ethane is sourced from PubChem (CID 90993426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).