1-[4-[4-[6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]phenyl]phenyl]ethanone

C24H23N5O4 — CID 139184636

IUPAC1-[4-[4-[6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]phenyl]phenyl]ethanone
SMILESCC(=O)c1ccc(-c2ccc(-c3nc4c(N)ncnc4n3[C@H]3C[C@H](O)[C@@H](CO)O3)cc2)cc1
InChIInChI=1S/C24H23N5O4/c1-13(31)14-2-4-15(5-3-14)16-6-8-17(9-7-16)23-28-21-22(25)26-12-27-24(21)29(23)20-10-18(32)19(11-30)33-20/h2-9,12,18-20,30,32H,10-11H2,1H3,(H2,25,26,27)/t18-,19+,20+/m0/s1
InChIKeyKBSQUEULIUCPAE-XUVXKRRUSA-N
MW445.48 g/mol
LogP2.59
Rot. Bonds5

About 1-[4-[4-[6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]phenyl]phenyl]ethanone

1-[4-[4-[6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]phenyl]phenyl]ethanone (PubChem CID 139184636) has the molecular formula C24H23N5O4 and a molecular weight of 445.48 g/mol. Its IUPAC name is 1-[4-[4-[6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]phenyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]phenyl]phenyl]ethanone
PubChem CID139184636
Molecular FormulaC24H23N5O4
Molecular Weight445.48 g/mol
Exact Mass445.18
IUPAC Name1-[4-[4-[6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]phenyl]phenyl]ethanone
SMILESCC(=O)c1ccc(-c2ccc(-c3nc4c(N)ncnc4n3[C@H]3C[C@H](O)[C@@H](CO)O3)cc2)cc1
InChIInChI=1S/C24H23N5O4/c1-13(31)14-2-4-15(5-3-14)16-6-8-17(9-7-16)23-28-21-22(25)26-12-27-24(21)29(23)20-10-18(32)19(11-30)33-20/h2-9,12,18-20,30,32H,10-11H2,1H3,(H2,25,26,27)/t18-,19+,20+/m0/s1
InChIKeyKBSQUEULIUCPAE-XUVXKRRUSA-N
XLogP2.59
TPSA136.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3S,5R)-5-[6-amino-8-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 23584459
(2R,3S,5R)-5-[6-amino-8-[4-(6-pyridin-2-yl-2-pyridinyl)phenyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 23584681
(2R,3S,5S)-5-(6-amino-8-bromopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 42531062
(2R,3S,5R)-5-[6-amino-8-(2-trimethylsilylethylsulfanyl)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 10833864
(2R,3S,5R)-5-(6-amino-8-pentylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 512596
(2R,5R)-5-(6-amino-8-phenylmethoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 163296362
5-(6-amino-2-fluoro-8-phenylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154716723
(2S,3R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 125344325
(2S,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 7059421
(2R,3S,5R)-2-(aminomethyl)-5-[6-amino-8-(2-piperazin-1-yl-4-pyridinyl)purin-9-yl]oxolan-3-ol
CID 102360249
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)(313C)oxolan-3-ol;hydrate
CID 165412978
7-amino-13-hydroxy-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraen-11-one
CID 155887050

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]phenyl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]phenyl]phenyl]ethanone (CID 139184636) is 1-[4-[4-[6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]phenyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]phenyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]phenyl]phenyl]ethanone is CC(=O)c1ccc(-c2ccc(-c3nc4c(N)ncnc4n3[C@H]3C[C@H](O)[C@@H](CO)O3)cc2)cc1.
What is the InChIKey of 1-[4-[4-[6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]phenyl]phenyl]ethanone?
The InChIKey is KBSQUEULIUCPAE-XUVXKRRUSA-N. The full InChI is InChI=1S/C24H23N5O4/c1-13(31)14-2-4-15(5-3-14)16-6-8-17(9-7-16)23-28-21-22(25)26-12-27-24(21)29(23)20-10-18(32)19(11-30)33-20/h2-9,12,18-20,30,32H,10-11H2,1H3,(H2,25,26,27)/t18-,19+,20+/m0/s1.
What are the key properties of 1-[4-[4-[6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]phenyl]phenyl]ethanone?
1-[4-[4-[6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]phenyl]phenyl]ethanone has a molecular weight of 445.48 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]phenyl]phenyl]ethanone is sourced from PubChem (CID 139184636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).