sodium;2-aminoacetate;1,3-dimethyl-7H-purine-2,6-dione

C9H12N5NaO4 — CID 23663537

IUPACsodium;2-aminoacetate;1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]cnc2n(C)c1=O.NCC(=O)[O-].[Na+]
InChIInChI=1S/C7H8N4O2.C2H5NO2.Na/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2(4)5;/h3H,1-2H3,(H,8,9);1,3H2,(H,4,5);/q;;+1/p-1
InChIKeyAIJQWRAOMFRHTQ-UHFFFAOYSA-M
MW277.22 g/mol
LogP-6.34
Rot. Bonds1

About sodium;2-aminoacetate;1,3-dimethyl-7H-purine-2,6-dione

sodium;2-aminoacetate;1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 23663537) has the molecular formula C9H12N5NaO4 and a molecular weight of 277.22 g/mol. Its IUPAC name is sodium;2-aminoacetate;1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Namesodium;2-aminoacetate;1,3-dimethyl-7H-purine-2,6-dione
PubChem CID23663537
Molecular FormulaC9H12N5NaO4
Molecular Weight277.22 g/mol
Exact Mass277.08
IUPAC Namesodium;2-aminoacetate;1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]cnc2n(C)c1=O.NCC(=O)[O-].[Na+]
InChIInChI=1S/C7H8N4O2.C2H5NO2.Na/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2(4)5;/h3H,1-2H3,(H,8,9);1,3H2,(H,4,5);/q;;+1/p-1
InChIKeyAIJQWRAOMFRHTQ-UHFFFAOYSA-M
XLogP-6.34
TPSA138.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.22
LogP ≤ 5-6.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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8-Chlorotheophylline
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Frequently Asked Questions

What is the IUPAC name of sodium;2-aminoacetate;1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of sodium;2-aminoacetate;1,3-dimethyl-7H-purine-2,6-dione (CID 23663537) is sodium;2-aminoacetate;1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for sodium;2-aminoacetate;1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for sodium;2-aminoacetate;1,3-dimethyl-7H-purine-2,6-dione is Cn1c(=O)c2[nH]cnc2n(C)c1=O.NCC(=O)[O-].[Na+].
What is the InChIKey of sodium;2-aminoacetate;1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is AIJQWRAOMFRHTQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8N4O2.C2H5NO2.Na/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2(4)5;/h3H,1-2H3,(H,8,9);1,3H2,(H,4,5);/q;;+1/p-1.
What are the key properties of sodium;2-aminoacetate;1,3-dimethyl-7H-purine-2,6-dione?
sodium;2-aminoacetate;1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 277.22 g/mol, XLogP of -6.34, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-aminoacetate;1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 23663537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).