8-(2-aminoethylamino)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione

C19H26N6O4 — CID 40537562

IUPAC8-(2-aminoethylamino)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
SMILESCc1cccc(OC[C@@H](O)Cn2c(NCCN)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C19H26N6O4/c1-12-5-4-6-14(9-12)29-11-13(26)10-25-15-16(22-18(25)21-8-7-20)23(2)19(28)24(3)17(15)27/h4-6,9,13,26H,7-8,10-11,20H2,1-3H3,(H,21,22)/t13-/m0/s1
InChIKeyPAJZEGXRVHBZBL-ZDUSSCGKSA-N
MW402.46 g/mol
LogP-0.45
Rot. Bonds8

About 8-(2-aminoethylamino)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione

8-(2-aminoethylamino)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 40537562) has the molecular formula C19H26N6O4 and a molecular weight of 402.46 g/mol. Its IUPAC name is 8-(2-aminoethylamino)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(2-aminoethylamino)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
PubChem CID40537562
Molecular FormulaC19H26N6O4
Molecular Weight402.46 g/mol
Exact Mass402.20
IUPAC Name8-(2-aminoethylamino)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
SMILESCc1cccc(OC[C@@H](O)Cn2c(NCCN)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C19H26N6O4/c1-12-5-4-6-14(9-12)29-11-13(26)10-25-15-16(22-18(25)21-8-7-20)23(2)19(28)24(3)17(15)27/h4-6,9,13,26H,7-8,10-11,20H2,1-3H3,(H,21,22)/t13-/m0/s1
InChIKeyPAJZEGXRVHBZBL-ZDUSSCGKSA-N
XLogP-0.45
TPSA129.33 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

8-amino-7-[2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 3159091
8-(furan-2-ylmethylamino)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 41476107
(2S)-2-[[7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]-3-phenylpropanoic acid
CID 7011068
8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 3822250
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 7025426
7-[2-hydroxy-3-(3-methylphenoxy)propyl]-8-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 135822302
8-[2-(dimethylamino)ethylamino]-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 16805186
7-[(2R)-2-hydroxy-3-phenoxypropyl]-8-[[(2S)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
CID 40692720
8-(hexylamino)-7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione
CID 40637526
7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione
CID 4264621
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
CID 41475899
8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 3832510

Frequently Asked Questions

What is the IUPAC name of 8-(2-aminoethylamino)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-(2-aminoethylamino)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione (CID 40537562) is 8-(2-aminoethylamino)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(2-aminoethylamino)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(2-aminoethylamino)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione is Cc1cccc(OC[C@@H](O)Cn2c(NCCN)nc3c2c(=O)n(C)c(=O)n3C)c1.
What is the InChIKey of 8-(2-aminoethylamino)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is PAJZEGXRVHBZBL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H26N6O4/c1-12-5-4-6-14(9-12)29-11-13(26)10-25-15-16(22-18(25)21-8-7-20)23(2)19(28)24(3)17(15)27/h4-6,9,13,26H,7-8,10-11,20H2,1-3H3,(H,21,22)/t13-/m0/s1.
What are the key properties of 8-(2-aminoethylamino)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione?
8-(2-aminoethylamino)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 402.46 g/mol, XLogP of -0.45, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-aminoethylamino)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 40537562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).