4-aminoheptanedioic acid;4-azido-7-(2,5-dioxopyrrolidin-1-yl)oxy-7-oxoheptanoic acid;4-azidoheptanedioic acid;6-[[4-azido-7-[[1-[(2R,4R,5R)-4-hydroxy-5-(triphosphanyloxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-7-oxoheptanoyl]amino]hexanoic acid;(3S)-3-[[7-[[4-azido-7-[[1-[(2R,4R,5R)-4-hydroxy-5-(triphosphanyloxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-7-oxoheptanoyl]amino]-2-oxoheptyl]amino]-4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-azido-7-[[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-7-oxoheptanoate

C98H147N31O44P6 — CID 157246004

About 4-aminoheptanedioic acid;4-azido-7-(2,5-dioxopyrrolidin-1-yl)oxy-7-oxoheptanoic acid;4-azidoheptanedioic acid;6-[[4-azido-7-[[1-[(2R,4R,5R)-4-hydroxy-5-(triphosphanyloxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-7-oxoheptanoyl]amino]hexanoic acid;(3S)-3-[[7-[[4-azido-7-[[1-[(2R,4R,5R)-4-hydroxy-5-(triphosphanyloxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-7-oxoheptanoyl]amino]-2-oxoheptyl]amino]-4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-azido-7-[[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-7-oxoheptanoate

4-aminoheptanedioic acid;4-azido-7-(2,5-dioxopyrrolidin-1-yl)oxy-7-oxoheptanoic acid;4-azidoheptanedioic acid;6-[[4-azido-7-[[1-[(2R,4R,5R)-4-hydroxy-5-(triphosphanyloxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-7-oxoheptanoyl]amino]hexanoic acid;(3S)-3-[[7-[[4-azido-7-[[1-[(2R,4R,5R)-4-hydroxy-5-(triphosphanyloxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-7-oxoheptanoyl]amino]-2-oxoheptyl]amino]-4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-azido-7-[[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-7-oxoheptanoate (PubChem CID 157246004) has the molecular formula C98H147N31O44P6 and a molecular weight of 2649.27 g/mol. Its IUPAC name is 4-aminoheptanedioic acid;4-azido-7-(2,5-dioxopyrrolidin-1-yl)oxy-7-oxoheptanoic acid;4-azidoheptanedioic acid;6-[[4-azido-7-[[1-[(2R,4R,5R)-4-hydroxy-5-(triphosphanyloxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-7-oxoheptanoyl]amino]hexanoic acid;(3S)-3-[[7-[[4-azido-7-[[1-[(2R,4R,5R)-4-hydroxy-5-(triphosphanyloxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-7-oxoheptanoyl]amino]-2-oxoheptyl]amino]-4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-azido-7-[[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-7-oxoheptanoate.

Molecular Properties

• Compound Name: 4-aminoheptanedioic acid;4-azido-7-(2,5-dioxopyrrolidin-1-yl)oxy-7-oxoheptanoic acid;4-azidoheptanedioic acid;6-[[4-azido-7-[[1-[(2R,4R,5R)-4-hydroxy-5-(triphosphanyloxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-7-oxoheptanoyl]amino]hexanoic acid;(3S)-3-[[7-[[4-azido-7-[[1-[(2R,4R,5R)-4-hydroxy-5-(triphosphanyloxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-7-oxoheptanoyl]amino]-2-oxoheptyl]amino]-4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-azido-7-[[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-7-oxoheptanoate
• PubChem CID: 157246004
• Molecular Formula: C98H147N31O44P6
• Molecular Weight: 2649.27 g/mol
• Exact Mass: 2647.86
• IUPAC Name: 4-aminoheptanedioic acid;4-azido-7-(2,5-dioxopyrrolidin-1-yl)oxy-7-oxoheptanoic acid;4-azidoheptanedioic acid;6-[[4-azido-7-[[1-[(2R,4R,5R)-4-hydroxy-5-(triphosphanyloxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-7-oxoheptanoyl]amino]hexanoic acid;(3S)-3-[[7-[[4-azido-7-[[1-[(2R,4R,5R)-4-hydroxy-5-(triphosphanyloxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-7-oxoheptanoyl]amino]-2-oxoheptyl]amino]-4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-azido-7-[[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-7-oxoheptanoate
• SMILES: NC(CCC(=O)O)CCC(=O)O.[N-]=[N+]=NC(CCC(=O)NCCCCCC(=O)CN[C@@H](CC(=O)O)C(=O)N[C@H](C=O)CC(=O)O)CCC(=O)Nc1ccn([C@H]2C[C@@H](O)[C@@H](COPPP)O2)c(=O)n1.[N-]=[N+]=NC(CCC(=O)NCCCCCC(=O)O)CCC(=O)Nc1ccn([C@H]2C[C@@H](O)[C@@H](COPPP)O2)c(=O)n1.[N-]=[N+]=NC(CCC(=O)Nc1ccn(C2CC(O)C(CO)O2)c(=O)n1)CCC(=O)ON1C(=O)CCC1=O.[N-]=[N+]=NC(CCC(=O)O)CCC(=O)O.[N-]=[N+]=NC(CCC(=O)O)CCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C31H48N9O13P3.C22H36N7O8P3.C20H25N7O9.C11H14N4O6.C7H11N3O4.C7H13NO4/c32-39-38-18(6-8-26(45)36-24-9-11-40(31(51)37-24)27-14-22(43)23(53-27)17-52-55-56-54)5-7-25(44)33-10-3-1-2-4-20(42)15-34-21(13-29(48)49)30(50)35-19(16-41)12-28(46)47;23-28-27-14(5-7-18(31)24-10-3-1-2-4-21(33)34)6-8-19(32)25-17-9-11-29(22(35)26-17)20-12-15(30)16(37-20)13-36-39-40-38;21-25-24-11(2-6-19(33)36-27-16(31)4-5-17(27)32)1-3-15(30)22-14-7-8-26(20(34)23-14)18-9-12(29)13(10-28)35-18;12-14-13-7(1-5-10(18)19)2-6-11(20)21-15-8(16)3-4-9(15)17;8-10-9-5(1-3-6(11)12)2-4-7(13)14;8-5(1-3-6(9)10)2-4-7(11)12/h9,11,16,18-19,21-23,27,34,43,55-56H,1-8,10,12-15,17,54H2,(H,33,44)(H,35,50)(H,46,47)(H,48,49)(H,36,37,45,51);9,11,14-16,20,30,39-40H,1-8,10,12-13,38H2,(H,24,31)(H,33,34)(H,25,26,32,35);7-8,11-13,18,28-29H,1-6,9-10H2,(H,22,23,30,34);7H,1-6H2,(H,18,19);5H,1-4H2,(H,11,12)(H,13,14);5H,1-4,8H2,(H,9,10)(H,11,12)/t18?,19-,21-,22+,23+,27+;14?,15-,16-,20-;;;;/m01..../s1
• InChIKey: AVTRYNAYELKPHV-NWXCYRFRSA-N
• XLogP: 5.75
• TPSA: 1148.09 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 49
• Rotatable Bonds: 80
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2649.27
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-aminoheptanedioic acid;4-azido-7-(2,5-dioxopyrrolidin-1-yl)oxy-7-oxoheptanoic acid;4-azidoheptanedioic acid;6-[[4-azido-7-[[1-[(2R,4R,5R)-4-hydroxy-5-(triphosphanyloxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-7-oxoheptanoyl]amino]hexanoic acid;(3S)-3-[[7-[[4-azido-7-[[1-[(2R,4R,5R)-4-hydroxy-5-(triphosphanyloxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-7-oxoheptanoyl]amino]-2-oxoheptyl]amino]-4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-azido-7-[[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-7-oxoheptanoate?

The IUPAC name of 4-aminoheptanedioic acid;4-azido-7-(2,5-dioxopyrrolidin-1-yl)oxy-7-oxoheptanoic acid;4-azidoheptanedioic acid;6-[[4-azido-7-[[1-[(2R,4R,5R)-4-hydroxy-5-(triphosphanyloxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-7-oxoheptanoyl]amino]hexanoic acid;(3S)-3-[[7-[[4-azido-7-[[1-[(2R,4R,5R)-4-hydroxy-5-(triphosphanyloxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-7-oxoheptanoyl]amino]-2-oxoheptyl]amino]-4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-azido-7-[[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-7-oxoheptanoate (CID 157246004) is 4-aminoheptanedioic acid;4-azido-7-(2,5-dioxopyrrolidin-1-yl)oxy-7-oxoheptanoic acid;4-azidoheptanedioic acid;6-[[4-azido-7-[[1-[(2R,4R,5R)-4-hydroxy-5-(triphosphanyloxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-7-oxoheptanoyl]amino]hexanoic acid;(3S)-3-[[7-[[4-azido-7-[[1-[(2R,4R,5R)-4-hydroxy-5-(triphosphanyloxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-7-oxoheptanoyl]amino]-2-oxoheptyl]amino]-4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-azido-7-[[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-7-oxoheptanoate.

What is the SMILES notation for 4-aminoheptanedioic acid;4-azido-7-(2,5-dioxopyrrolidin-1-yl)oxy-7-oxoheptanoic acid;4-azidoheptanedioic acid;6-[[4-azido-7-[[1-[(2R,4R,5R)-4-hydroxy-5-(triphosphanyloxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-7-oxoheptanoyl]amino]hexanoic acid;(3S)-3-[[7-[[4-azido-7-[[1-[(2R,4R,5R)-4-hydroxy-5-(triphosphanyloxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-7-oxoheptanoyl]amino]-2-oxoheptyl]amino]-4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-azido-7-[[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-7-oxoheptanoate?

The canonical SMILES for 4-aminoheptanedioic acid;4-azido-7-(2,5-dioxopyrrolidin-1-yl)oxy-7-oxoheptanoic acid;4-azidoheptanedioic acid;6-[[4-azido-7-[[1-[(2R,4R,5R)-4-hydroxy-5-(triphosphanyloxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-7-oxoheptanoyl]amino]hexanoic acid;(3S)-3-[[7-[[4-azido-7-[[1-[(2R,4R,5R)-4-hydroxy-5-(triphosphanyloxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-7-oxoheptanoyl]amino]-2-oxoheptyl]amino]-4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-azido-7-[[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-7-oxoheptanoate is NC(CCC(=O)O)CCC(=O)O.[N-]=[N+]=NC(CCC(=O)NCCCCCC(=O)CN[C@@H](CC(=O)O)C(=O)N[C@H](C=O)CC(=O)O)CCC(=O)Nc1ccn([C@H]2C[C@@H](O)[C@@H](COPPP)O2)c(=O)n1.[N-]=[N+]=NC(CCC(=O)NCCCCCC(=O)O)CCC(=O)Nc1ccn([C@H]2C[C@@H](O)[C@@H](COPPP)O2)c(=O)n1.[N-]=[N+]=NC(CCC(=O)Nc1ccn(C2CC(O)C(CO)O2)c(=O)n1)CCC(=O)ON1C(=O)CCC1=O.[N-]=[N+]=NC(CCC(=O)O)CCC(=O)O.[N-]=[N+]=NC(CCC(=O)O)CCC(=O)ON1C(=O)CCC1=O.

What is the InChIKey of 4-aminoheptanedioic acid;4-azido-7-(2,5-dioxopyrrolidin-1-yl)oxy-7-oxoheptanoic acid;4-azidoheptanedioic acid;6-[[4-azido-7-[[1-[(2R,4R,5R)-4-hydroxy-5-(triphosphanyloxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-7-oxoheptanoyl]amino]hexanoic acid;(3S)-3-[[7-[[4-azido-7-[[1-[(2R,4R,5R)-4-hydroxy-5-(triphosphanyloxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-7-oxoheptanoyl]amino]-2-oxoheptyl]amino]-4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-azido-7-[[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-7-oxoheptanoate?

The InChIKey is AVTRYNAYELKPHV-NWXCYRFRSA-N. The full InChI is InChI=1S/C31H48N9O13P3.C22H36N7O8P3.C20H25N7O9.C11H14N4O6.C7H11N3O4.C7H13NO4/c32-39-38-18(6-8-26(45)36-24-9-11-40(31(51)37-24)27-14-22(43)23(53-27)17-52-55-56-54)5-7-25(44)33-10-3-1-2-4-20(42)15-34-21(13-29(48)49)30(50)35-19(16-41)12-28(46)47;23-28-27-14(5-7-18(31)24-10-3-1-2-4-21(33)34)6-8-19(32)25-17-9-11-29(22(35)26-17)20-12-15(30)16(37-20)13-36-39-40-38;21-25-24-11(2-6-19(33)36-27-16(31)4-5-17(27)32)1-3-15(30)22-14-7-8-26(20(34)23-14)18-9-12(29)13(10-28)35-18;12-14-13-7(1-5-10(18)19)2-6-11(20)21-15-8(16)3-4-9(15)17;8-10-9-5(1-3-6(11)12)2-4-7(13)14;8-5(1-3-6(9)10)2-4-7(11)12/h9,11,16,18-19,21-23,27,34,43,55-56H,1-8,10,12-15,17,54H2,(H,33,44)(H,35,50)(H,46,47)(H,48,49)(H,36,37,45,51);9,11,14-16,20,30,39-40H,1-8,10,12-13,38H2,(H,24,31)(H,33,34)(H,25,26,32,35);7-8,11-13,18,28-29H,1-6,9-10H2,(H,22,23,30,34);7H,1-6H2,(H,18,19);5H,1-4H2,(H,11,12)(H,13,14);5H,1-4,8H2,(H,9,10)(H,11,12)/t18?,19-,21-,22+,23+,27+;14?,15-,16-,20-;;;;/m01..../s1.

What are the key properties of 4-aminoheptanedioic acid;4-azido-7-(2,5-dioxopyrrolidin-1-yl)oxy-7-oxoheptanoic acid;4-azidoheptanedioic acid;6-[[4-azido-7-[[1-[(2R,4R,5R)-4-hydroxy-5-(triphosphanyloxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-7-oxoheptanoyl]amino]hexanoic acid;(3S)-3-[[7-[[4-azido-7-[[1-[(2R,4R,5R)-4-hydroxy-5-(triphosphanyloxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-7-oxoheptanoyl]amino]-2-oxoheptyl]amino]-4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-azido-7-[[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-7-oxoheptanoate?

4-aminoheptanedioic acid;4-azido-7-(2,5-dioxopyrrolidin-1-yl)oxy-7-oxoheptanoic acid;4-azidoheptanedioic acid;6-[[4-azido-7-[[1-[(2R,4R,5R)-4-hydroxy-5-(triphosphanyloxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-7-oxoheptanoyl]amino]hexanoic acid;(3S)-3-[[7-[[4-azido-7-[[1-[(2R,4R,5R)-4-hydroxy-5-(triphosphanyloxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-7-oxoheptanoyl]amino]-2-oxoheptyl]amino]-4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-azido-7-[[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-7-oxoheptanoate has a molecular weight of 2649.27 g/mol, XLogP of 5.75, 80 rotatable bonds, 20 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for 4-aminoheptanedioic acid;4-azido-7-(2,5-dioxopyrrolidin-1-yl)oxy-7-oxoheptanoic acid;4-azidoheptanedioic acid;6-[[4-azido-7-[[1-[(2R,4R,5R)-4-hydroxy-5-(triphosphanyloxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-7-oxoheptanoyl]amino]hexanoic acid;(3S)-3-[[7-[[4-azido-7-[[1-[(2R,4R,5R)-4-hydroxy-5-(triphosphanyloxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-7-oxoheptanoyl]amino]-2-oxoheptyl]amino]-4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-azido-7-[[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-7-oxoheptanoate is sourced from PubChem (CID 157246004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).