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

C13H18N5O4+ — CID 139269380

IUPAC(2S)-2-[3-methyl-1-(oxetan-2-ylmethyl)-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide
SMILESC[C@@H](C(N)=O)[N+]1=CN=C2C1C(=O)N(CC1CCO1)C(=O)N2C
InChIInChI=1S/C13H17N5O4/c1-7(10(14)19)18-6-15-11-9(18)12(20)17(13(21)16(11)2)5-8-3-4-22-8/h6-9H,3-5H2,1-2H3,(H-,14,19)/p+1/t7-,8?,9?/m0/s1
InChIKeyHGKVONPZXJSZGQ-UEJVZZJDSA-O
MW308.32 g/mol
LogP-1.64
Rot. Bonds4

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

(2S)-2-[3-methyl-1-(oxetan-2-ylmethyl)-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide (PubChem CID 139269380) has the molecular formula C13H18N5O4+ and a molecular weight of 308.32 g/mol. Its IUPAC name is (2S)-2-[3-methyl-1-(oxetan-2-ylmethyl)-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[3-methyl-1-(oxetan-2-ylmethyl)-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide
PubChem CID139269380
Molecular FormulaC13H18N5O4+
Molecular Weight308.32 g/mol
Exact Mass308.14
IUPAC Name(2S)-2-[3-methyl-1-(oxetan-2-ylmethyl)-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide
SMILESC[C@@H](C(N)=O)[N+]1=CN=C2C1C(=O)N(CC1CCO1)C(=O)N2C
InChIInChI=1S/C13H17N5O4/c1-7(10(14)19)18-6-15-11-9(18)12(20)17(13(21)16(11)2)5-8-3-4-22-8/h6-9H,3-5H2,1-2H3,(H-,14,19)/p+1/t7-,8?,9?/m0/s1
InChIKeyHGKVONPZXJSZGQ-UEJVZZJDSA-O
XLogP-1.64
TPSA108.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 5-1.64
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-1-(oxetan-2-ylmethyl)-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide?
The IUPAC name of (2S)-2-[3-methyl-1-(oxetan-2-ylmethyl)-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide (CID 139269380) is (2S)-2-[3-methyl-1-(oxetan-2-ylmethyl)-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide.
What is the SMILES notation for (2S)-2-[3-methyl-1-(oxetan-2-ylmethyl)-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide?
The canonical SMILES for (2S)-2-[3-methyl-1-(oxetan-2-ylmethyl)-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide is C[C@@H](C(N)=O)[N+]1=CN=C2C1C(=O)N(CC1CCO1)C(=O)N2C.
What is the InChIKey of (2S)-2-[3-methyl-1-(oxetan-2-ylmethyl)-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide?
The InChIKey is HGKVONPZXJSZGQ-UEJVZZJDSA-O. The full InChI is InChI=1S/C13H17N5O4/c1-7(10(14)19)18-6-15-11-9(18)12(20)17(13(21)16(11)2)5-8-3-4-22-8/h6-9H,3-5H2,1-2H3,(H-,14,19)/p+1/t7-,8?,9?/m0/s1.
What are the key properties of (2S)-2-[3-methyl-1-(oxetan-2-ylmethyl)-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide?
(2S)-2-[3-methyl-1-(oxetan-2-ylmethyl)-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide has a molecular weight of 308.32 g/mol, XLogP of -1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-methyl-1-(oxetan-2-ylmethyl)-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide is sourced from PubChem (CID 139269380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).