2-(1,3-dimethyl-2,6-dioxo-8-pyrrolidin-1-ium-1-ylidene-5H-purin-7-yl)acetic acid

C13H18N5O4+ — CID 74776540

IUPAC2-(1,3-dimethyl-2,6-dioxo-8-pyrrolidin-1-ium-1-ylidene-5H-purin-7-yl)acetic acid
SMILESCN1C(=O)C2C(=NC(=[N+]3CCCC3)N2CC(=O)O)N(C)C1=O
InChIInChI=1S/C13H17N5O4/c1-15-10-9(11(21)16(2)13(15)22)18(7-8(19)20)12(14-10)17-5-3-4-6-17/h9H,3-7H2,1-2H3/p+1
InChIKeyQVFUSLZUUHJFQO-UHFFFAOYSA-O
MW308.32 g/mol
LogP-1.16
Rot. Bonds2

About 2-(1,3-dimethyl-2,6-dioxo-8-pyrrolidin-1-ium-1-ylidene-5H-purin-7-yl)acetic acid

2-(1,3-dimethyl-2,6-dioxo-8-pyrrolidin-1-ium-1-ylidene-5H-purin-7-yl)acetic acid (PubChem CID 74776540) has the molecular formula C13H18N5O4+ and a molecular weight of 308.32 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxo-8-pyrrolidin-1-ium-1-ylidene-5H-purin-7-yl)acetic acid.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxo-8-pyrrolidin-1-ium-1-ylidene-5H-purin-7-yl)acetic acid
PubChem CID74776540
Molecular FormulaC13H18N5O4+
Molecular Weight308.32 g/mol
Exact Mass308.14
IUPAC Name2-(1,3-dimethyl-2,6-dioxo-8-pyrrolidin-1-ium-1-ylidene-5H-purin-7-yl)acetic acid
SMILESCN1C(=O)C2C(=NC(=[N+]3CCCC3)N2CC(=O)O)N(C)C1=O
InChIInChI=1S/C13H17N5O4/c1-15-10-9(11(21)16(2)13(15)22)18(7-8(19)20)12(14-10)17-5-3-4-6-17/h9H,3-7H2,1-2H3/p+1
InChIKeyQVFUSLZUUHJFQO-UHFFFAOYSA-O
XLogP-1.16
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 5-1.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetic Acid
CID 121179
(2S)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoic acid
CID 118471783
(2R)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoic acid
CID 118471804
2-(3,4,7-trimethyl-2,6-dioxo-5H-purin-1-yl)acetic acid
CID 155600045
Theophyllineacetic acid;Theophylline-7-acetic acid
CID 71304748
2-[8-(hexylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid
CID 73326837
2-[1,3-dimethyl-8-(2-methylpropylamino)-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid
CID 73327784
sodium 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate
CID 74085567
2-[8-[cyclohexyl(methyl)amino]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid
CID 74535073
2-(9-Cyclohexyl-1,7-dimethyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-3-yl)acetic acid
CID 74708871
2-(1,3-dimethyl-8-morpholin-4-ium-4-ylidene-2,6-dioxo-5H-purin-7-yl)acetic acid
CID 74776526
2-[1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-2,6-dioxo-5H-purin-7-yl]acetic acid
CID 74776528

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxo-8-pyrrolidin-1-ium-1-ylidene-5H-purin-7-yl)acetic acid?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxo-8-pyrrolidin-1-ium-1-ylidene-5H-purin-7-yl)acetic acid (CID 74776540) is 2-(1,3-dimethyl-2,6-dioxo-8-pyrrolidin-1-ium-1-ylidene-5H-purin-7-yl)acetic acid.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxo-8-pyrrolidin-1-ium-1-ylidene-5H-purin-7-yl)acetic acid?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxo-8-pyrrolidin-1-ium-1-ylidene-5H-purin-7-yl)acetic acid is CN1C(=O)C2C(=NC(=[N+]3CCCC3)N2CC(=O)O)N(C)C1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxo-8-pyrrolidin-1-ium-1-ylidene-5H-purin-7-yl)acetic acid?
The InChIKey is QVFUSLZUUHJFQO-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17N5O4/c1-15-10-9(11(21)16(2)13(15)22)18(7-8(19)20)12(14-10)17-5-3-4-6-17/h9H,3-7H2,1-2H3/p+1.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxo-8-pyrrolidin-1-ium-1-ylidene-5H-purin-7-yl)acetic acid?
2-(1,3-dimethyl-2,6-dioxo-8-pyrrolidin-1-ium-1-ylidene-5H-purin-7-yl)acetic acid has a molecular weight of 308.32 g/mol, XLogP of -1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxo-8-pyrrolidin-1-ium-1-ylidene-5H-purin-7-yl)acetic acid is sourced from PubChem (CID 74776540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).