(2S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]pyrrolidine-2-carboxylic acid

C14H17N5O5 — CID 90682922

IUPAC(2S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]pyrrolidine-2-carboxylic acid
SMILESCn1c(=O)c2c(ncn2CC(=O)N2CCC[C@H]2C(=O)O)n(C)c1=O
InChIInChI=1S/C14H17N5O5/c1-16-11-10(12(21)17(2)14(16)24)18(7-15-11)6-9(20)19-5-3-4-8(19)13(22)23/h7-8H,3-6H2,1-2H3,(H,22,23)/t8-/m0/s1
InChIKeyNZQIIGHNGPICFX-QMMMGPOBSA-N
MW335.32 g/mol
LogP-1.49
Rot. Bonds3

About (2S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 90682922) has the molecular formula C14H17N5O5 and a molecular weight of 335.32 g/mol. Its IUPAC name is (2S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]pyrrolidine-2-carboxylic acid
PubChem CID90682922
Molecular FormulaC14H17N5O5
Molecular Weight335.32 g/mol
Exact Mass335.12
IUPAC Name(2S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]pyrrolidine-2-carboxylic acid
SMILESCn1c(=O)c2c(ncn2CC(=O)N2CCC[C@H]2C(=O)O)n(C)c1=O
InChIInChI=1S/C14H17N5O5/c1-16-11-10(12(21)17(2)14(16)24)18(7-15-11)6-9(20)19-5-3-4-8(19)13(22)23/h7-8H,3-6H2,1-2H3,(H,22,23)/t8-/m0/s1
InChIKeyNZQIIGHNGPICFX-QMMMGPOBSA-N
XLogP-1.49
TPSA119.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 5-1.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]pyrrolidine-2-carboxylic acid (CID 90682922) is (2S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]pyrrolidine-2-carboxylic acid is Cn1c(=O)c2c(ncn2CC(=O)N2CCC[C@H]2C(=O)O)n(C)c1=O.
What is the InChIKey of (2S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NZQIIGHNGPICFX-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H17N5O5/c1-16-11-10(12(21)17(2)14(16)24)18(7-15-11)6-9(20)19-5-3-4-8(19)13(22)23/h7-8H,3-6H2,1-2H3,(H,22,23)/t8-/m0/s1.
What are the key properties of (2S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 335.32 g/mol, XLogP of -1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 90682922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).