4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxypentanoic acid

C25H29N7O11 — CID 136634970

About 4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxypentanoic acid

4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxypentanoic acid (PubChem CID 136634970) has the molecular formula C25H29N7O11 and a molecular weight of 603.55 g/mol. Its IUPAC name is 4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxypentanoic acid.

Molecular Properties

• Compound Name: 4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxypentanoic acid
• PubChem CID: 136634970
• Molecular Formula: C25H29N7O11
• Molecular Weight: 603.55 g/mol
• Exact Mass: 603.19
• IUPAC Name: 4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxypentanoic acid
• SMILES: Nc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)OC4[C@@H](O)[C@H](O)C(O)[C@H](O)[C@@H]4O)cc3)nc2c(=O)[nH]1
• InChI: InChI=1S/C25H29N7O11/c26-25-31-21-14(23(41)32-25)29-11(8-28-21)7-27-10-3-1-9(2-4-10)22(40)30-12(5-6-13(33)34)24(42)43-20-18(38)16(36)15(35)17(37)19(20)39/h1-4,8,12,15-20,27,35-39H,5-7H2,(H,30,40)(H,33,34)(H3,26,28,31,32,41)/t12?,15?,16-,17+,18-,19-,20?/m0/s1
• InChIKey: AREUUDXHCAMCPK-UWIXDOIKSA-N
• XLogP: -3.40
• TPSA: 303.43 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	603.55
LogP ≤ 5	-3.40
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxypentanoic acid?

The IUPAC name of 4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxypentanoic acid (CID 136634970) is 4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxypentanoic acid.

What is the SMILES notation for 4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxypentanoic acid?

The canonical SMILES for 4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxypentanoic acid is Nc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)OC4[C@@H](O)[C@H](O)C(O)[C@H](O)[C@@H]4O)cc3)nc2c(=O)[nH]1.

What is the InChIKey of 4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxypentanoic acid?

The InChIKey is AREUUDXHCAMCPK-UWIXDOIKSA-N. The full InChI is InChI=1S/C25H29N7O11/c26-25-31-21-14(23(41)32-25)29-11(8-28-21)7-27-10-3-1-9(2-4-10)22(40)30-12(5-6-13(33)34)24(42)43-20-18(38)16(36)15(35)17(37)19(20)39/h1-4,8,12,15-20,27,35-39H,5-7H2,(H,30,40)(H,33,34)(H3,26,28,31,32,41)/t12?,15?,16-,17+,18-,19-,20?/m0/s1.

What are the key properties of 4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxypentanoic acid?

4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxypentanoic acid has a molecular weight of 603.55 g/mol, XLogP of -3.40, 10 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxypentanoic acid is sourced from PubChem (CID 136634970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).