6-amino-7,9-dihydro-1H-purine-2,8-dione;bis(3,7-dihydropurine-2,6-dione);N,N-dimethyl-7H-purin-6-amine;1-methyl-3,7-dihydropurine-2,6-dione

C28H28N22O8 — CID 157366001

IUPAC6-amino-7,9-dihydro-1H-purine-2,8-dione;bis(3,7-dihydropurine-2,6-dione);N,N-dimethyl-7H-purin-6-amine;1-methyl-3,7-dihydropurine-2,6-dione
SMILESCN(C)c1ncnc2nc[nH]c12.Cn1c(=O)[nH]c2nc[nH]c2c1=O.Nc1[nH]c(=O)nc2[nH]c(=O)[nH]c12.O=c1[nH]c(=O)c2[nH]cnc2[nH]1.O=c1[nH]c(=O)c2[nH]cnc2[nH]1
InChIInChI=1S/C7H9N5.C6H6N4O2.C5H5N5O2.2C5H4N4O2/c1-12(2)7-5-6(9-3-8-5)10-4-11-7;1-10-5(11)3-4(8-2-7-3)9-6(10)12;6-2-1-3(9-4(11)7-1)10-5(12)8-2;2*10-4-2-3(7-1-6-2)8-5(11)9-4/h3-4H,1-2H3,(H,8,9,10,11);2H,1H3,(H,7,8)(H,9,12);(H5,6,7,8,9,10,11,12);2*1H,(H3,6,7,8,9,10,11)
InChIKeyOJOMFELLLICGOY-UHFFFAOYSA-N
MW800.68 g/mol
LogP-4.23
Rot. Bonds1

About 6-amino-7,9-dihydro-1H-purine-2,8-dione;bis(3,7-dihydropurine-2,6-dione);N,N-dimethyl-7H-purin-6-amine;1-methyl-3,7-dihydropurine-2,6-dione

6-amino-7,9-dihydro-1H-purine-2,8-dione;bis(3,7-dihydropurine-2,6-dione);N,N-dimethyl-7H-purin-6-amine;1-methyl-3,7-dihydropurine-2,6-dione (PubChem CID 157366001) has the molecular formula C28H28N22O8 and a molecular weight of 800.68 g/mol. Its IUPAC name is 6-amino-7,9-dihydro-1H-purine-2,8-dione;bis(3,7-dihydropurine-2,6-dione);N,N-dimethyl-7H-purin-6-amine;1-methyl-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name6-amino-7,9-dihydro-1H-purine-2,8-dione;bis(3,7-dihydropurine-2,6-dione);N,N-dimethyl-7H-purin-6-amine;1-methyl-3,7-dihydropurine-2,6-dione
PubChem CID157366001
Molecular FormulaC28H28N22O8
Molecular Weight800.68 g/mol
Exact Mass800.25
IUPAC Name6-amino-7,9-dihydro-1H-purine-2,8-dione;bis(3,7-dihydropurine-2,6-dione);N,N-dimethyl-7H-purin-6-amine;1-methyl-3,7-dihydropurine-2,6-dione
SMILESCN(C)c1ncnc2nc[nH]c12.Cn1c(=O)[nH]c2nc[nH]c2c1=O.Nc1[nH]c(=O)nc2[nH]c(=O)[nH]c12.O=c1[nH]c(=O)c2[nH]cnc2[nH]1.O=c1[nH]c(=O)c2[nH]cnc2[nH]1
InChIInChI=1S/C7H9N5.C6H6N4O2.C5H5N5O2.2C5H4N4O2/c1-12(2)7-5-6(9-3-8-5)10-4-11-7;1-10-5(11)3-4(8-2-7-3)9-6(10)12;6-2-1-3(9-4(11)7-1)10-5(12)8-2;2*10-4-2-3(7-1-6-2)8-5(11)9-4/h3-4H,1-2H3,(H,8,9,10,11);2H,1H3,(H,7,8)(H,9,12);(H5,6,7,8,9,10,11,12);2*1H,(H3,6,7,8,9,10,11)
InChIKeyOJOMFELLLICGOY-UHFFFAOYSA-N
XLogP-4.23
TPSA450.46 Ų
H-Bond Donors13
H-Bond Acceptors18
Rotatable Bonds1
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.68
LogP ≤ 5-4.23
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1018

Analyze 6-amino-7,9-dihydro-1H-purine-2,8-dione;bis(3,7-dihydropurine-2,6-dione);N,N-dimethyl-7H-purin-6-amine;1-methyl-3,7-dihydropurine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-7,9-dihydro-1H-purine-2,8-dione;bis(3,7-dihydropurine-2,6-dione);N,N-dimethyl-7H-purin-6-amine;1-methyl-3,7-dihydropurine-2,6-dione?
The IUPAC name of 6-amino-7,9-dihydro-1H-purine-2,8-dione;bis(3,7-dihydropurine-2,6-dione);N,N-dimethyl-7H-purin-6-amine;1-methyl-3,7-dihydropurine-2,6-dione (CID 157366001) is 6-amino-7,9-dihydro-1H-purine-2,8-dione;bis(3,7-dihydropurine-2,6-dione);N,N-dimethyl-7H-purin-6-amine;1-methyl-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 6-amino-7,9-dihydro-1H-purine-2,8-dione;bis(3,7-dihydropurine-2,6-dione);N,N-dimethyl-7H-purin-6-amine;1-methyl-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 6-amino-7,9-dihydro-1H-purine-2,8-dione;bis(3,7-dihydropurine-2,6-dione);N,N-dimethyl-7H-purin-6-amine;1-methyl-3,7-dihydropurine-2,6-dione is CN(C)c1ncnc2nc[nH]c12.Cn1c(=O)[nH]c2nc[nH]c2c1=O.Nc1[nH]c(=O)nc2[nH]c(=O)[nH]c12.O=c1[nH]c(=O)c2[nH]cnc2[nH]1.O=c1[nH]c(=O)c2[nH]cnc2[nH]1.
What is the InChIKey of 6-amino-7,9-dihydro-1H-purine-2,8-dione;bis(3,7-dihydropurine-2,6-dione);N,N-dimethyl-7H-purin-6-amine;1-methyl-3,7-dihydropurine-2,6-dione?
The InChIKey is OJOMFELLLICGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5.C6H6N4O2.C5H5N5O2.2C5H4N4O2/c1-12(2)7-5-6(9-3-8-5)10-4-11-7;1-10-5(11)3-4(8-2-7-3)9-6(10)12;6-2-1-3(9-4(11)7-1)10-5(12)8-2;2*10-4-2-3(7-1-6-2)8-5(11)9-4/h3-4H,1-2H3,(H,8,9,10,11);2H,1H3,(H,7,8)(H,9,12);(H5,6,7,8,9,10,11,12);2*1H,(H3,6,7,8,9,10,11).
What are the key properties of 6-amino-7,9-dihydro-1H-purine-2,8-dione;bis(3,7-dihydropurine-2,6-dione);N,N-dimethyl-7H-purin-6-amine;1-methyl-3,7-dihydropurine-2,6-dione?
6-amino-7,9-dihydro-1H-purine-2,8-dione;bis(3,7-dihydropurine-2,6-dione);N,N-dimethyl-7H-purin-6-amine;1-methyl-3,7-dihydropurine-2,6-dione has a molecular weight of 800.68 g/mol, XLogP of -4.23, 1 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7,9-dihydro-1H-purine-2,8-dione;bis(3,7-dihydropurine-2,6-dione);N,N-dimethyl-7H-purin-6-amine;1-methyl-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 157366001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).