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

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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).