8-[2-(diethylamino)ethylamino]-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione

C22H32N6O4 — CID 981019

IUPAC8-[2-(diethylamino)ethylamino]-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
SMILESCCN(CC)CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccccc1C
InChIInChI=1S/C22H32N6O4/c1-5-27(6-2)12-11-23-21-24-19-18(20(30)25-22(31)26(19)4)28(21)13-16(29)14-32-17-10-8-7-9-15(17)3/h7-10,16,29H,5-6,11-14H2,1-4H3,(H,23,24)(H,25,30,31)/t16-/m0/s1
InChIKeyXDDDAAGEFANPRG-INIZCTEOSA-N
MW444.54 g/mol
LogP0.93
Rot. Bonds11

About 8-[2-(diethylamino)ethylamino]-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione

8-[2-(diethylamino)ethylamino]-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione (PubChem CID 981019) has the molecular formula C22H32N6O4 and a molecular weight of 444.54 g/mol. Its IUPAC name is 8-[2-(diethylamino)ethylamino]-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-(diethylamino)ethylamino]-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
PubChem CID981019
Molecular FormulaC22H32N6O4
Molecular Weight444.54 g/mol
Exact Mass444.25
IUPAC Name8-[2-(diethylamino)ethylamino]-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
SMILESCCN(CC)CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccccc1C
InChIInChI=1S/C22H32N6O4/c1-5-27(6-2)12-11-23-21-24-19-18(20(30)25-22(31)26(19)4)28(21)13-16(29)14-32-17-10-8-7-9-15(17)3/h7-10,16,29H,5-6,11-14H2,1-4H3,(H,23,24)(H,25,30,31)/t16-/m0/s1
InChIKeyXDDDAAGEFANPRG-INIZCTEOSA-N
XLogP0.93
TPSA117.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 8-[2-(diethylamino)ethylamino]-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione with MolForge

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Related Compounds

8-[2-(diethylamino)ethylamino]-7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
CID 1130693
8-(ethylamino)-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 3132253
2-[[7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]ethyl-dimethylazanium
CID 7109210
2-[[7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]acetic acid
CID 3255059
8-hydrazinyl-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 7007070
7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-[(4-methylphenyl)methylamino]purine-2,6-dione
CID 1115621
8-(butylamino)-7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 91901250
8-[(2Z)-2-benzylidenehydrazinyl]-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 40893474
8-[(2S)-butan-2-yl]sulfanyl-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 981063
8-[(2R)-2,3-dihydroxypropyl]sulfanyl-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 41036449
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-3-methylpurine-2,6-dione
CID 7006885
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 3845626

Frequently Asked Questions

What is the IUPAC name of 8-[2-(diethylamino)ethylamino]-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-[2-(diethylamino)ethylamino]-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione (CID 981019) is 8-[2-(diethylamino)ethylamino]-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-[2-(diethylamino)ethylamino]-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-[2-(diethylamino)ethylamino]-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione is CCN(CC)CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccccc1C.
What is the InChIKey of 8-[2-(diethylamino)ethylamino]-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione?
The InChIKey is XDDDAAGEFANPRG-INIZCTEOSA-N. The full InChI is InChI=1S/C22H32N6O4/c1-5-27(6-2)12-11-23-21-24-19-18(20(30)25-22(31)26(19)4)28(21)13-16(29)14-32-17-10-8-7-9-15(17)3/h7-10,16,29H,5-6,11-14H2,1-4H3,(H,23,24)(H,25,30,31)/t16-/m0/s1.
What are the key properties of 8-[2-(diethylamino)ethylamino]-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione?
8-[2-(diethylamino)ethylamino]-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione has a molecular weight of 444.54 g/mol, XLogP of 0.93, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(diethylamino)ethylamino]-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 981019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).