2-[[7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]acetic acid

C19H23N5O6 — CID 41004024

IUPAC2-[[7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]acetic acid
SMILESCc1ccccc1OC[C@@H](O)Cn1c(NCC(=O)O)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H23N5O6/c1-11-6-4-5-7-13(11)30-10-12(25)9-24-15-16(21-18(24)20-8-14(26)27)22(2)19(29)23(3)17(15)28/h4-7,12,25H,8-10H2,1-3H3,(H,20,21)(H,26,27)/t12-/m0/s1
InChIKeyHBWHIFIMRRZGHU-LBPRGKRZSA-N
MW417.42 g/mol
LogP-0.32
Rot. Bonds8

About 2-[[7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]acetic acid

2-[[7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]acetic acid (PubChem CID 41004024) has the molecular formula C19H23N5O6 and a molecular weight of 417.42 g/mol. Its IUPAC name is 2-[[7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]acetic acid
PubChem CID41004024
Molecular FormulaC19H23N5O6
Molecular Weight417.42 g/mol
Exact Mass417.16
IUPAC Name2-[[7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]acetic acid
SMILESCc1ccccc1OC[C@@H](O)Cn1c(NCC(=O)O)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H23N5O6/c1-11-6-4-5-7-13(11)30-10-12(25)9-24-15-16(21-18(24)20-8-14(26)27)22(2)19(29)23(3)17(15)28/h4-7,12,25H,8-10H2,1-3H3,(H,20,21)(H,26,27)/t12-/m0/s1
InChIKeyHBWHIFIMRRZGHU-LBPRGKRZSA-N
XLogP-0.32
TPSA140.61 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[[7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]acetic acid with MolForge

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Related Compounds

7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 3147927
8-(butylamino)-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 40503441
2-[[7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]acetic acid
CID 3255059
8-bromo-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 6547064
8-(dimethylamino)-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 3147928
7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-8-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 136847445
8-(diethylamino)-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 980664
7-[(2R)-2-hydroxy-3-phenoxypropyl]-8-[[(2S)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
CID 40692720
8-[benzyl(methyl)amino]-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 41068518
7-[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
CID 30842633
8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 3579519
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 7025426

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]acetic acid?
The IUPAC name of 2-[[7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]acetic acid (CID 41004024) is 2-[[7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]acetic acid.
What is the SMILES notation for 2-[[7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]acetic acid?
The canonical SMILES for 2-[[7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]acetic acid is Cc1ccccc1OC[C@@H](O)Cn1c(NCC(=O)O)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-[[7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]acetic acid?
The InChIKey is HBWHIFIMRRZGHU-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H23N5O6/c1-11-6-4-5-7-13(11)30-10-12(25)9-24-15-16(21-18(24)20-8-14(26)27)22(2)19(29)23(3)17(15)28/h4-7,12,25H,8-10H2,1-3H3,(H,20,21)(H,26,27)/t12-/m0/s1.
What are the key properties of 2-[[7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]acetic acid?
2-[[7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]acetic acid has a molecular weight of 417.42 g/mol, XLogP of -0.32, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]acetic acid is sourced from PubChem (CID 41004024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).