(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(2R)-1-carboxy-3-oxobutan-2-yl]carbamoyl]-5-oxononanedioic acid

C29H32N8O11 — CID 158685372

About (2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(2R)-1-carboxy-3-oxobutan-2-yl]carbamoyl]-5-oxononanedioic acid

(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(2R)-1-carboxy-3-oxobutan-2-yl]carbamoyl]-5-oxononanedioic acid (PubChem CID 158685372) has the molecular formula C29H32N8O11 and a molecular weight of 668.62 g/mol. Its IUPAC name is (2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(2R)-1-carboxy-3-oxobutan-2-yl]carbamoyl]-5-oxononanedioic acid.

Molecular Properties

• Compound Name: (2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(2R)-1-carboxy-3-oxobutan-2-yl]carbamoyl]-5-oxononanedioic acid
• PubChem CID: 158685372
• Molecular Formula: C29H32N8O11
• Molecular Weight: 668.62 g/mol
• Exact Mass: 668.22
• IUPAC Name: (2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(2R)-1-carboxy-3-oxobutan-2-yl]carbamoyl]-5-oxononanedioic acid
• SMILES: CC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(=O)O)CC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O
• InChI: InChI=1S/C29H32N8O11/c1-13(38)20(10-22(42)43)35-26(45)15(9-21(40)41)8-18(39)6-7-19(28(47)48)34-25(44)14-2-4-16(5-3-14)31-11-17-12-32-24-23(33-17)27(46)37-29(30)36-24/h2-5,12,15,19-20,31H,6-11H2,1H3,(H,34,44)(H,35,45)(H,40,41)(H,42,43)(H,47,48)(H3,30,32,36,37,46)/t15-,19+,20-/m1/s1
• InChIKey: IFQZLAMIRFRING-UIAACRFSSA-N
• XLogP: -0.53
• TPSA: 313.82 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	668.62
LogP ≤ 5	-0.53
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(2R)-1-carboxy-3-oxobutan-2-yl]carbamoyl]-5-oxononanedioic acid?

The IUPAC name of (2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(2R)-1-carboxy-3-oxobutan-2-yl]carbamoyl]-5-oxononanedioic acid (CID 158685372) is (2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(2R)-1-carboxy-3-oxobutan-2-yl]carbamoyl]-5-oxononanedioic acid.

What is the SMILES notation for (2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(2R)-1-carboxy-3-oxobutan-2-yl]carbamoyl]-5-oxononanedioic acid?

The canonical SMILES for (2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(2R)-1-carboxy-3-oxobutan-2-yl]carbamoyl]-5-oxononanedioic acid is CC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(=O)O)CC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.

What is the InChIKey of (2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(2R)-1-carboxy-3-oxobutan-2-yl]carbamoyl]-5-oxononanedioic acid?

The InChIKey is IFQZLAMIRFRING-UIAACRFSSA-N. The full InChI is InChI=1S/C29H32N8O11/c1-13(38)20(10-22(42)43)35-26(45)15(9-21(40)41)8-18(39)6-7-19(28(47)48)34-25(44)14-2-4-16(5-3-14)31-11-17-12-32-24-23(33-17)27(46)37-29(30)36-24/h2-5,12,15,19-20,31H,6-11H2,1H3,(H,34,44)(H,35,45)(H,40,41)(H,42,43)(H,47,48)(H3,30,32,36,37,46)/t15-,19+,20-/m1/s1.

What are the key properties of (2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(2R)-1-carboxy-3-oxobutan-2-yl]carbamoyl]-5-oxononanedioic acid?

(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(2R)-1-carboxy-3-oxobutan-2-yl]carbamoyl]-5-oxononanedioic acid has a molecular weight of 668.62 g/mol, XLogP of -0.53, 18 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(2R)-1-carboxy-3-oxobutan-2-yl]carbamoyl]-5-oxononanedioic acid is sourced from PubChem (CID 158685372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).