4-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]amino]-4-oxobutanoic acid

C19H25N7O5 — CID 135529362

IUPAC4-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]amino]-4-oxobutanoic acid
SMILESCCCn1c(=O)c2[nH]c(-c3cc(NC(=O)CCC(=O)O)nn3C)nc2n(CCC)c1=O
InChIInChI=1S/C19H25N7O5/c1-4-8-25-17-15(18(30)26(9-5-2)19(25)31)21-16(22-17)11-10-12(23-24(11)3)20-13(27)6-7-14(28)29/h10H,4-9H2,1-3H3,(H,21,22)(H,28,29)(H,20,23,27)
InChIKeyGXTSBBNAXLHCCI-UHFFFAOYSA-N
MW431.45 g/mol
LogP0.91
Rot. Bonds9

About 4-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]amino]-4-oxobutanoic acid

4-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]amino]-4-oxobutanoic acid (PubChem CID 135529362) has the molecular formula C19H25N7O5 and a molecular weight of 431.45 g/mol. Its IUPAC name is 4-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]amino]-4-oxobutanoic acid
PubChem CID135529362
Molecular FormulaC19H25N7O5
Molecular Weight431.45 g/mol
Exact Mass431.19
IUPAC Name4-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]amino]-4-oxobutanoic acid
SMILESCCCn1c(=O)c2[nH]c(-c3cc(NC(=O)CCC(=O)O)nn3C)nc2n(CCC)c1=O
InChIInChI=1S/C19H25N7O5/c1-4-8-25-17-15(18(30)26(9-5-2)19(25)31)21-16(22-17)11-10-12(23-24(11)3)20-13(27)6-7-14(28)29/h10H,4-9H2,1-3H3,(H,21,22)(H,28,29)(H,20,23,27)
InChIKeyGXTSBBNAXLHCCI-UHFFFAOYSA-N
XLogP0.91
TPSA156.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]amino]-4-oxobutanoic acid (CID 135529362) is 4-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]amino]-4-oxobutanoic acid is CCCn1c(=O)c2[nH]c(-c3cc(NC(=O)CCC(=O)O)nn3C)nc2n(CCC)c1=O.
What is the InChIKey of 4-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]amino]-4-oxobutanoic acid?
The InChIKey is GXTSBBNAXLHCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O5/c1-4-8-25-17-15(18(30)26(9-5-2)19(25)31)21-16(22-17)11-10-12(23-24(11)3)20-13(27)6-7-14(28)29/h10H,4-9H2,1-3H3,(H,21,22)(H,28,29)(H,20,23,27).
What are the key properties of 4-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]amino]-4-oxobutanoic acid?
4-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]amino]-4-oxobutanoic acid has a molecular weight of 431.45 g/mol, XLogP of 0.91, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 135529362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).