2-[(3,7-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid

C9H11N5O4 — CID 5136088

IUPAC2-[(3,7-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid
SMILESCn1c(NCC(=O)O)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C9H11N5O4/c1-13-5-6(11-8(13)10-3-4(15)16)14(2)9(18)12-7(5)17/h3H2,1-2H3,(H,10,11)(H,15,16)(H,12,17,18)
InChIKeyYMMCIZSRBDSKSJ-UHFFFAOYSA-N
MW253.22 g/mol
LogP-1.54
Rot. Bonds3

About 2-[(3,7-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid

2-[(3,7-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid (PubChem CID 5136088) has the molecular formula C9H11N5O4 and a molecular weight of 253.22 g/mol. Its IUPAC name is 2-[(3,7-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3,7-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid
PubChem CID5136088
Molecular FormulaC9H11N5O4
Molecular Weight253.22 g/mol
Exact Mass253.08
IUPAC Name2-[(3,7-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid
SMILESCn1c(NCC(=O)O)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C9H11N5O4/c1-13-5-6(11-8(13)10-3-4(15)16)14(2)9(18)12-7(5)17/h3H2,1-2H3,(H,10,11)(H,15,16)(H,12,17,18)
InChIKeyYMMCIZSRBDSKSJ-UHFFFAOYSA-N
XLogP-1.54
TPSA122.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 5-1.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

8-(benzylamino)-3,7-dimethylpurine-2,6-dione
CID 677712
8-anilino-3,7-dimethylpurine-2,6-dione;hydrochloride
CID 166190002
8-(2-hydroxyethylamino)-3-methyl-7-nonylpurine-2,6-dione
CID 44892318
N-methyl-2-[3-methyl-8-(methylamino)-2,6-dioxopurin-7-yl]acetamide
CID 27370815
2-[[7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]acetic acid
CID 3255059
8-[[2-hydroxy-3-(2-oxopyrrolidin-1-yl)propyl]amino]-3,7-dimethylpurine-2,6-dione
CID 56799940
8-(ethylamino)-7-methyl-3-propan-2-ylpurine-2,6-dione
CID 82464051
3,7-dimethyl-8-[(4-propyl-1,2,4-triazol-3-yl)methylamino]purine-2,6-dione
CID 134699914
2-[3-methyl-8-(2-methylanilino)-2,6-dioxopurin-7-yl]acetic acid
CID 25283433
N-benzyl-2-[8-(benzylamino)-3-methyl-2,6-dioxopurin-7-yl]acetamide
CID 985871
2-[3-methyl-8-(2-methylpropylamino)-2,6-dioxopurin-7-yl]-N-(2-methylpropyl)acetamide
CID 91901173
8-[[(1R,2S)-2-(aminomethyl)cyclopentyl]amino]-3,7-dimethylpurine-2,6-dione
CID 154864923

Frequently Asked Questions

What is the IUPAC name of 2-[(3,7-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid?
The IUPAC name of 2-[(3,7-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid (CID 5136088) is 2-[(3,7-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid.
What is the SMILES notation for 2-[(3,7-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid?
The canonical SMILES for 2-[(3,7-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid is Cn1c(NCC(=O)O)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 2-[(3,7-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid?
The InChIKey is YMMCIZSRBDSKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O4/c1-13-5-6(11-8(13)10-3-4(15)16)14(2)9(18)12-7(5)17/h3H2,1-2H3,(H,10,11)(H,15,16)(H,12,17,18).
What are the key properties of 2-[(3,7-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid?
2-[(3,7-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid has a molecular weight of 253.22 g/mol, XLogP of -1.54, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,7-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid is sourced from PubChem (CID 5136088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).