(3aR,6aS)-2-methyl-5-(7H-purin-6-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione;formic acid

C13H14N6O4 — CID 154910539

IUPAC(3aR,6aS)-2-methyl-5-(7H-purin-6-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione;formic acid
SMILESCN1C(=O)[C@H]2CN(c3ncnc4nc[nH]c34)C[C@H]2C1=O.O=CO
InChIInChI=1S/C12H12N6O2.CH2O2/c1-17-11(19)6-2-18(3-7(6)12(17)20)10-8-9(14-4-13-8)15-5-16-10;2-1-3/h4-7H,2-3H2,1H3,(H,13,14,15,16);1H,(H,2,3)/t6-,7+;
InChIKeyYBMCPPNWBPOLHR-UKMDXRBESA-N
MW318.29 g/mol
LogP-0.90
Rot. Bonds1

About (3aR,6aS)-2-methyl-5-(7H-purin-6-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione;formic acid

(3aR,6aS)-2-methyl-5-(7H-purin-6-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione;formic acid (PubChem CID 154910539) has the molecular formula C13H14N6O4 and a molecular weight of 318.29 g/mol. Its IUPAC name is (3aR,6aS)-2-methyl-5-(7H-purin-6-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione;formic acid.

Molecular Properties

Compound Name(3aR,6aS)-2-methyl-5-(7H-purin-6-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione;formic acid
PubChem CID154910539
Molecular FormulaC13H14N6O4
Molecular Weight318.29 g/mol
Exact Mass318.11
IUPAC Name(3aR,6aS)-2-methyl-5-(7H-purin-6-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione;formic acid
SMILESCN1C(=O)[C@H]2CN(c3ncnc4nc[nH]c34)C[C@H]2C1=O.O=CO
InChIInChI=1S/C12H12N6O2.CH2O2/c1-17-11(19)6-2-18(3-7(6)12(17)20)10-8-9(14-4-13-8)15-5-16-10;2-1-3/h4-7H,2-3H2,1H3,(H,13,14,15,16);1H,(H,2,3)/t6-,7+;
InChIKeyYBMCPPNWBPOLHR-UKMDXRBESA-N
XLogP-0.90
TPSA132.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 5-0.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3aR,6aS)-2-methyl-5-(7H-purin-6-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione;formic acid with MolForge

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Related Compounds

(3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-(7H-purin-6-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
CID 172910809
(2S,6R)-2,6-dimethyl-4-(7H-purin-6-yl)morpholine
CID 756697
5-oxo-1-(7H-purin-6-yl)pyrrolidine-3-carboxylic acid
CID 168692424
4-(7H-purin-6-yl)piperazine-1-carbaldehyde
CID 118720796
6-(3-methylpiperazin-1-yl)-7H-purine
CID 62479456
(3aR,5R,6R,7aS)-6-imidazol-1-yl-2-(7H-purin-6-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
CID 172912960
N-methyl-1-(7H-purin-6-yl)piperidin-3-amine
CID 62545839
6-(4-chloropiperidin-1-yl)-7H-purine
CID 63388487
6-(2-azaspiro[3.3]heptan-2-yl)-7H-purine
CID 166304856
1-[1-(7H-purin-6-yl)pyrrolidin-3-yl]ethanamine
CID 103976832
(3R,4S)-4-(3-methoxyphenyl)-1-(7H-purin-6-yl)pyrrolidin-3-amine
CID 72851598
6-(5-benzylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-7H-purine
CID 163350823

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-methyl-5-(7H-purin-6-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione;formic acid?
The IUPAC name of (3aR,6aS)-2-methyl-5-(7H-purin-6-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione;formic acid (CID 154910539) is (3aR,6aS)-2-methyl-5-(7H-purin-6-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione;formic acid.
What is the SMILES notation for (3aR,6aS)-2-methyl-5-(7H-purin-6-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione;formic acid?
The canonical SMILES for (3aR,6aS)-2-methyl-5-(7H-purin-6-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione;formic acid is CN1C(=O)[C@H]2CN(c3ncnc4nc[nH]c34)C[C@H]2C1=O.O=CO.
What is the InChIKey of (3aR,6aS)-2-methyl-5-(7H-purin-6-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione;formic acid?
The InChIKey is YBMCPPNWBPOLHR-UKMDXRBESA-N. The full InChI is InChI=1S/C12H12N6O2.CH2O2/c1-17-11(19)6-2-18(3-7(6)12(17)20)10-8-9(14-4-13-8)15-5-16-10;2-1-3/h4-7H,2-3H2,1H3,(H,13,14,15,16);1H,(H,2,3)/t6-,7+;.
What are the key properties of (3aR,6aS)-2-methyl-5-(7H-purin-6-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione;formic acid?
(3aR,6aS)-2-methyl-5-(7H-purin-6-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione;formic acid has a molecular weight of 318.29 g/mol, XLogP of -0.90, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-methyl-5-(7H-purin-6-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione;formic acid is sourced from PubChem (CID 154910539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).