2-amino-6-(1-hydroxypropyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;pyrrolidine-2-carboxylic acid

C14H24N6O4 — CID 143832258

IUPAC2-amino-6-(1-hydroxypropyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;pyrrolidine-2-carboxylic acid
SMILESCCC(O)C1CNc2nc(N)[nH]c(=O)c2N1.O=C(O)C1CCCN1
InChIInChI=1S/C9H15N5O2.C5H9NO2/c1-2-5(15)4-3-11-7-6(12-4)8(16)14-9(10)13-7;7-5(8)4-2-1-3-6-4/h4-5,12,15H,2-3H2,1H3,(H4,10,11,13,14,16);4,6H,1-3H2,(H,7,8)
InChIKeyOJSAVDWDALADBX-UHFFFAOYSA-N
MW340.38 g/mol
LogP-0.85
Rot. Bonds3

About 2-amino-6-(1-hydroxypropyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;pyrrolidine-2-carboxylic acid

2-amino-6-(1-hydroxypropyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;pyrrolidine-2-carboxylic acid (PubChem CID 143832258) has the molecular formula C14H24N6O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 2-amino-6-(1-hydroxypropyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-amino-6-(1-hydroxypropyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;pyrrolidine-2-carboxylic acid
PubChem CID143832258
Molecular FormulaC14H24N6O4
Molecular Weight340.38 g/mol
Exact Mass340.19
IUPAC Name2-amino-6-(1-hydroxypropyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;pyrrolidine-2-carboxylic acid
SMILESCCC(O)C1CNc2nc(N)[nH]c(=O)c2N1.O=C(O)C1CCCN1
InChIInChI=1S/C9H15N5O2.C5H9NO2/c1-2-5(15)4-3-11-7-6(12-4)8(16)14-9(10)13-7;7-5(8)4-2-1-3-6-4/h4-5,12,15H,2-3H2,1H3,(H4,10,11,13,14,16);4,6H,1-3H2,(H,7,8)
InChIKeyOJSAVDWDALADBX-UHFFFAOYSA-N
XLogP-0.85
TPSA165.39 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.38
LogP ≤ 5-0.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(1-hydroxypropyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-amino-6-(1-hydroxypropyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;pyrrolidine-2-carboxylic acid (CID 143832258) is 2-amino-6-(1-hydroxypropyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-amino-6-(1-hydroxypropyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-amino-6-(1-hydroxypropyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;pyrrolidine-2-carboxylic acid is CCC(O)C1CNc2nc(N)[nH]c(=O)c2N1.O=C(O)C1CCCN1.
What is the InChIKey of 2-amino-6-(1-hydroxypropyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;pyrrolidine-2-carboxylic acid?
The InChIKey is OJSAVDWDALADBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O2.C5H9NO2/c1-2-5(15)4-3-11-7-6(12-4)8(16)14-9(10)13-7;7-5(8)4-2-1-3-6-4/h4-5,12,15H,2-3H2,1H3,(H4,10,11,13,14,16);4,6H,1-3H2,(H,7,8).
What are the key properties of 2-amino-6-(1-hydroxypropyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;pyrrolidine-2-carboxylic acid?
2-amino-6-(1-hydroxypropyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;pyrrolidine-2-carboxylic acid has a molecular weight of 340.38 g/mol, XLogP of -0.85, 3 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(1-hydroxypropyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 143832258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).