(2S)-2-[[4-[[2-amino-5-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid

C24H27N9O8 — CID 137205643

About (2S)-2-[[4-[[2-amino-5-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[[2-amino-5-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid (PubChem CID 137205643) has the molecular formula C24H27N9O8 and a molecular weight of 569.54 g/mol. Its IUPAC name is (2S)-2-[[4-[[2-amino-5-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[2-amino-5-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid
• PubChem CID: 137205643
• Molecular Formula: C24H27N9O8
• Molecular Weight: 569.54 g/mol
• Exact Mass: 569.20
• IUPAC Name: (2S)-2-[[4-[[2-amino-5-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid
• SMILES: Nc1nc2c(c(=O)[nH]1)N(Cc1c[nH]c(=O)[nH]c1=O)C(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2
• InChI: InChI=1S/C24H27N9O8/c25-23-30-18-17(21(38)31-23)33(10-12-7-28-24(41)32-20(12)37)14(9-27-18)8-26-13-3-1-11(2-4-13)19(36)29-15(22(39)40)5-6-16(34)35/h1-4,7,14-15,26H,5-6,8-10H2,(H,29,36)(H,34,35)(H,39,40)(H2,28,32,37,41)(H4,25,27,30,31,38)/t14?,15-/m0/s1
• InChIKey: JXLSFGQTUQUSAM-LOACHALJSA-N
• XLogP: -1.31
• TPSA: 268.49 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	569.54
LogP ≤ 5	-1.31
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[2-amino-5-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[4-[[2-amino-5-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid (CID 137205643) is (2S)-2-[[4-[[2-amino-5-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[4-[[2-amino-5-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[4-[[2-amino-5-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid is Nc1nc2c(c(=O)[nH]1)N(Cc1c[nH]c(=O)[nH]c1=O)C(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2.

What is the InChIKey of (2S)-2-[[4-[[2-amino-5-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid?

The InChIKey is JXLSFGQTUQUSAM-LOACHALJSA-N. The full InChI is InChI=1S/C24H27N9O8/c25-23-30-18-17(21(38)31-23)33(10-12-7-28-24(41)32-20(12)37)14(9-27-18)8-26-13-3-1-11(2-4-13)19(36)29-15(22(39)40)5-6-16(34)35/h1-4,7,14-15,26H,5-6,8-10H2,(H,29,36)(H,34,35)(H,39,40)(H2,28,32,37,41)(H4,25,27,30,31,38)/t14?,15-/m0/s1.

What are the key properties of (2S)-2-[[4-[[2-amino-5-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid?

(2S)-2-[[4-[[2-amino-5-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid has a molecular weight of 569.54 g/mol, XLogP of -1.31, 11 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[2-amino-5-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 137205643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).