7-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,3-dimethyl-8-(propan-2-ylamino)purine-2,6-dione

C23H27N5O4 — CID 30842731

IUPAC7-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,3-dimethyl-8-(propan-2-ylamino)purine-2,6-dione
SMILESCC(C)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccc2ccccc2c1
InChIInChI=1S/C23H27N5O4/c1-14(2)24-22-25-20-19(21(30)27(4)23(31)26(20)3)28(22)12-17(29)13-32-18-10-9-15-7-5-6-8-16(15)11-18/h5-11,14,17,29H,12-13H2,1-4H3,(H,24,25)/t17-/m0/s1
InChIKeyXPHSDWOMZRNDQZ-KRWDZBQOSA-N
MW437.50 g/mol
LogP1.85
Rot. Bonds7

About 7-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,3-dimethyl-8-(propan-2-ylamino)purine-2,6-dione

7-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,3-dimethyl-8-(propan-2-ylamino)purine-2,6-dione (PubChem CID 30842731) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is 7-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,3-dimethyl-8-(propan-2-ylamino)purine-2,6-dione.

Molecular Properties

Compound Name7-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,3-dimethyl-8-(propan-2-ylamino)purine-2,6-dione
PubChem CID30842731
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Name7-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,3-dimethyl-8-(propan-2-ylamino)purine-2,6-dione
SMILESCC(C)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccc2ccccc2c1
InChIInChI=1S/C23H27N5O4/c1-14(2)24-22-25-20-19(21(30)27(4)23(31)26(20)3)28(22)12-17(29)13-32-18-10-9-15-7-5-6-8-16(15)11-18/h5-11,14,17,29H,12-13H2,1-4H3,(H,24,25)/t17-/m0/s1
InChIKeyXPHSDWOMZRNDQZ-KRWDZBQOSA-N
XLogP1.85
TPSA103.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,3-dimethyl-8-(propan-2-ylamino)purine-2,6-dione with MolForge

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Related Compounds

7-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 30842718
8-(butan-2-ylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione
CID 3159073
7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 3159067
7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-1,3-dimethylpurine-2,6-dione
CID 51312655
7-[(2R)-2-hydroxy-3-phenoxypropyl]-8-[[(2S)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
CID 40692720
(2S)-2-[[7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]-3-phenylpropanoic acid
CID 7011068
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 7025426
7-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-1,3-dimethylpurine-2,6-dione
CID 980840
8-[2-(dimethylamino)ethylamino]-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 16805186
8-(2-aminoethylamino)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 40537562
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione
CID 41475940
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
CID 41475913

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,3-dimethyl-8-(propan-2-ylamino)purine-2,6-dione?
The IUPAC name of 7-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,3-dimethyl-8-(propan-2-ylamino)purine-2,6-dione (CID 30842731) is 7-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,3-dimethyl-8-(propan-2-ylamino)purine-2,6-dione.
What is the SMILES notation for 7-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,3-dimethyl-8-(propan-2-ylamino)purine-2,6-dione?
The canonical SMILES for 7-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,3-dimethyl-8-(propan-2-ylamino)purine-2,6-dione is CC(C)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccc2ccccc2c1.
What is the InChIKey of 7-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,3-dimethyl-8-(propan-2-ylamino)purine-2,6-dione?
The InChIKey is XPHSDWOMZRNDQZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-14(2)24-22-25-20-19(21(30)27(4)23(31)26(20)3)28(22)12-17(29)13-32-18-10-9-15-7-5-6-8-16(15)11-18/h5-11,14,17,29H,12-13H2,1-4H3,(H,24,25)/t17-/m0/s1.
What are the key properties of 7-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,3-dimethyl-8-(propan-2-ylamino)purine-2,6-dione?
7-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,3-dimethyl-8-(propan-2-ylamino)purine-2,6-dione has a molecular weight of 437.50 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,3-dimethyl-8-(propan-2-ylamino)purine-2,6-dione is sourced from PubChem (CID 30842731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).