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

C25H31N7O12 — CID 136511359

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

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal (PubChem CID 136511359) has the molecular formula C25H31N7O12 and a molecular weight of 621.56 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
• PubChem CID: 136511359
• Molecular Formula: C25H31N7O12
• Molecular Weight: 621.56 g/mol
• Exact Mass: 621.20
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
• SMILES: Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C19H19N7O6.C6H12O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28;7-1-3(9)5(11)6(12)4(10)2-8/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30);1,3-6,8-12H,2H2/t12-;3-,4+,5+,6+/m00/s1
• InChIKey: XABMJXDCOWVDFI-FXEUPRDBSA-N
• XLogP: -3.42
• TPSA: 331.50 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	621.56
LogP ≤ 5	-3.42
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal (CID 136511359) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal.

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

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

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

The InChIKey is XABMJXDCOWVDFI-FXEUPRDBSA-N. The full InChI is InChI=1S/C19H19N7O6.C6H12O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28;7-1-3(9)5(11)6(12)4(10)2-8/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30);1,3-6,8-12H,2H2/t12-;3-,4+,5+,6+/m00/s1.

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

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal has a molecular weight of 621.56 g/mol, XLogP of -3.42, 14 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal is sourced from PubChem (CID 136511359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).