(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]propanamide

C13H18N5O4+ — CID 139269525

IUPAC(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]propanamide
SMILESCCC(=O)CN1C(=O)C2C(=NC=[N+]2[C@@H](C)C(N)=O)N(C)C1=O
InChIInChI=1S/C13H17N5O4/c1-4-8(19)5-17-12(21)9-11(16(3)13(17)22)15-6-18(9)7(2)10(14)20/h6-7,9H,4-5H2,1-3H3,(H-,14,20)/p+1/t7-,9?/m0/s1
InChIKeyHMSNMGOPLGJAPC-JAVCKPHESA-O
MW308.32 g/mol
LogP-1.45
Rot. Bonds5

About (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]propanamide

(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]propanamide (PubChem CID 139269525) has the molecular formula C13H18N5O4+ and a molecular weight of 308.32 g/mol. Its IUPAC name is (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]propanamide
PubChem CID139269525
Molecular FormulaC13H18N5O4+
Molecular Weight308.32 g/mol
Exact Mass308.14
IUPAC Name(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]propanamide
SMILESCCC(=O)CN1C(=O)C2C(=NC=[N+]2[C@@H](C)C(N)=O)N(C)C1=O
InChIInChI=1S/C13H17N5O4/c1-4-8(19)5-17-12(21)9-11(16(3)13(17)22)15-6-18(9)7(2)10(14)20/h6-7,9H,4-5H2,1-3H3,(H-,14,20)/p+1/t7-,9?/m0/s1
InChIKeyHMSNMGOPLGJAPC-JAVCKPHESA-O
XLogP-1.45
TPSA116.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 5-1.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]propanamide?
The IUPAC name of (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]propanamide (CID 139269525) is (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]propanamide.
What is the SMILES notation for (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]propanamide?
The canonical SMILES for (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]propanamide is CCC(=O)CN1C(=O)C2C(=NC=[N+]2[C@@H](C)C(N)=O)N(C)C1=O.
What is the InChIKey of (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]propanamide?
The InChIKey is HMSNMGOPLGJAPC-JAVCKPHESA-O. The full InChI is InChI=1S/C13H17N5O4/c1-4-8(19)5-17-12(21)9-11(16(3)13(17)22)15-6-18(9)7(2)10(14)20/h6-7,9H,4-5H2,1-3H3,(H-,14,20)/p+1/t7-,9?/m0/s1.
What are the key properties of (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]propanamide?
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]propanamide has a molecular weight of 308.32 g/mol, XLogP of -1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]propanamide is sourced from PubChem (CID 139269525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).