6-chloro-9-[(2R)-thiolan-2-yl]purine;(4-hydroxy-3,4-dihydro-2H-chromen-3-yl)-phenylmethanone

C25H23ClN4O3S — CID 158098729

IUPAC6-chloro-9-[(2R)-thiolan-2-yl]purine;(4-hydroxy-3,4-dihydro-2H-chromen-3-yl)-phenylmethanone
SMILESClc1ncnc2c1ncn2[C@H]1CCCS1.O=C(c1ccccc1)C1COc2ccccc2C1O
InChIInChI=1S/C16H14O3.C9H9ClN4S/c17-15(11-6-2-1-3-7-11)13-10-19-14-9-5-4-8-12(14)16(13)18;10-8-7-9(12-4-11-8)14(5-13-7)6-2-1-3-15-6/h1-9,13,16,18H,10H2;4-6H,1-3H2/t;6-/m.1/s1
InChIKeyFOZKFCZIYJYYEQ-FCXZQVPUSA-N
MW495.00 g/mol
LogP5.12
Rot. Bonds3

About 6-chloro-9-[(2R)-thiolan-2-yl]purine;(4-hydroxy-3,4-dihydro-2H-chromen-3-yl)-phenylmethanone

6-chloro-9-[(2R)-thiolan-2-yl]purine;(4-hydroxy-3,4-dihydro-2H-chromen-3-yl)-phenylmethanone (PubChem CID 158098729) has the molecular formula C25H23ClN4O3S and a molecular weight of 495.00 g/mol. Its IUPAC name is 6-chloro-9-[(2R)-thiolan-2-yl]purine;(4-hydroxy-3,4-dihydro-2H-chromen-3-yl)-phenylmethanone.

Molecular Properties

Compound Name6-chloro-9-[(2R)-thiolan-2-yl]purine;(4-hydroxy-3,4-dihydro-2H-chromen-3-yl)-phenylmethanone
PubChem CID158098729
Molecular FormulaC25H23ClN4O3S
Molecular Weight495.00 g/mol
Exact Mass494.12
IUPAC Name6-chloro-9-[(2R)-thiolan-2-yl]purine;(4-hydroxy-3,4-dihydro-2H-chromen-3-yl)-phenylmethanone
SMILESClc1ncnc2c1ncn2[C@H]1CCCS1.O=C(c1ccccc1)C1COc2ccccc2C1O
InChIInChI=1S/C16H14O3.C9H9ClN4S/c17-15(11-6-2-1-3-7-11)13-10-19-14-9-5-4-8-12(14)16(13)18;10-8-7-9(12-4-11-8)14(5-13-7)6-2-1-3-15-6/h1-9,13,16,18H,10H2;4-6H,1-3H2/t;6-/m.1/s1
InChIKeyFOZKFCZIYJYYEQ-FCXZQVPUSA-N
XLogP5.12
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.00
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-chloro-9-[(2R)-thiolan-2-yl]purine;(4-hydroxy-3,4-dihydro-2H-chromen-3-yl)-phenylmethanone with MolForge

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

Launch Full Analysis

Related Compounds

[(4S)-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-phenylmethanone
CID 140603866
[(2S,5R)-5-(6-chloropurin-9-yl)-1,3-oxathiolan-2-yl]methyl benzoate
CID 11326379
[(2S,4R)-4-(6-chloropurin-9-yl)-1,3-oxathiolan-2-yl]methanol
CID 54345493
[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 11050270
[(2R,3S)-2-(6-chloropurin-9-yl)thiolan-3-yl]methanol
CID 10468389
[(2R,6R)-6-(6-chloropurin-9-yl)-3,3-difluoro-2,6-dihydropyran-2-yl]methyl benzoate
CID 102039381
[3-(6-chloropurin-9-yl)cyclobutyl]methanol
CID 14781912
ethyl (2S,5S)-5-(6-chloropurin-9-yl)-1,3-oxathiolane-2-carboxylate
CID 22857236
[4-(6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methanol
CID 21145902
(2R,3S,5R)-5-(6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 10588282
[(2R,3S,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-3-fluorooxolan-2-yl] benzoate
CID 175075584
(2R,3R,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 12810918

Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-[(2R)-thiolan-2-yl]purine;(4-hydroxy-3,4-dihydro-2H-chromen-3-yl)-phenylmethanone?
The IUPAC name of 6-chloro-9-[(2R)-thiolan-2-yl]purine;(4-hydroxy-3,4-dihydro-2H-chromen-3-yl)-phenylmethanone (CID 158098729) is 6-chloro-9-[(2R)-thiolan-2-yl]purine;(4-hydroxy-3,4-dihydro-2H-chromen-3-yl)-phenylmethanone.
What is the SMILES notation for 6-chloro-9-[(2R)-thiolan-2-yl]purine;(4-hydroxy-3,4-dihydro-2H-chromen-3-yl)-phenylmethanone?
The canonical SMILES for 6-chloro-9-[(2R)-thiolan-2-yl]purine;(4-hydroxy-3,4-dihydro-2H-chromen-3-yl)-phenylmethanone is Clc1ncnc2c1ncn2[C@H]1CCCS1.O=C(c1ccccc1)C1COc2ccccc2C1O.
What is the InChIKey of 6-chloro-9-[(2R)-thiolan-2-yl]purine;(4-hydroxy-3,4-dihydro-2H-chromen-3-yl)-phenylmethanone?
The InChIKey is FOZKFCZIYJYYEQ-FCXZQVPUSA-N. The full InChI is InChI=1S/C16H14O3.C9H9ClN4S/c17-15(11-6-2-1-3-7-11)13-10-19-14-9-5-4-8-12(14)16(13)18;10-8-7-9(12-4-11-8)14(5-13-7)6-2-1-3-15-6/h1-9,13,16,18H,10H2;4-6H,1-3H2/t;6-/m.1/s1.
What are the key properties of 6-chloro-9-[(2R)-thiolan-2-yl]purine;(4-hydroxy-3,4-dihydro-2H-chromen-3-yl)-phenylmethanone?
6-chloro-9-[(2R)-thiolan-2-yl]purine;(4-hydroxy-3,4-dihydro-2H-chromen-3-yl)-phenylmethanone has a molecular weight of 495.00 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-[(2R)-thiolan-2-yl]purine;(4-hydroxy-3,4-dihydro-2H-chromen-3-yl)-phenylmethanone is sourced from PubChem (CID 158098729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).