2-[[4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-oxo-8-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]octanoic acid

C39H54N12O12 — CID 165078777

About 2-[[4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-oxo-8-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]octanoic acid

2-[[4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-oxo-8-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]octanoic acid (PubChem CID 165078777) has the molecular formula C39H54N12O12 and a molecular weight of 882.93 g/mol. Its IUPAC name is 2-[[4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-oxo-8-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]octanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-oxo-8-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]octanoic acid
• PubChem CID: 165078777
• Molecular Formula: C39H54N12O12
• Molecular Weight: 882.93 g/mol
• Exact Mass: 882.40
• IUPAC Name: 2-[[4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-oxo-8-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]octanoic acid
• SMILES: CNc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)CCCNC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)C(=O)O)cc3)nc2c(=O)[nH]1
• InChI: InChI=1S/C39H54N12O12/c1-40-39-46-35-34(37(61)47-39)44-27(20-43-35)19-42-26-6-4-25(5-7-26)36(60)45-29(38(62)63)9-8-28(52)3-2-10-41-30(53)21-48-11-13-49(22-31(54)55)15-17-51(24-33(58)59)18-16-50(14-12-48)23-32(56)57/h4-7,20,29,42H,2-3,8-19,21-24H2,1H3,(H,41,53)(H,45,60)(H,54,55)(H,56,57)(H,58,59)(H,62,63)(H2,40,43,46,47,61)
• InChIKey: UTPHIHXLBJRSIU-UHFFFAOYSA-N
• XLogP: -1.73
• TPSA: 333.02 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.93
LogP ≤ 5	-1.73
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-oxo-8-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]octanoic acid?

The IUPAC name of 2-[[4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-oxo-8-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]octanoic acid (CID 165078777) is 2-[[4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-oxo-8-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]octanoic acid.

What is the SMILES notation for 2-[[4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-oxo-8-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]octanoic acid?

The canonical SMILES for 2-[[4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-oxo-8-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]octanoic acid is CNc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)CCCNC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)C(=O)O)cc3)nc2c(=O)[nH]1.

What is the InChIKey of 2-[[4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-oxo-8-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]octanoic acid?

The InChIKey is UTPHIHXLBJRSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54N12O12/c1-40-39-46-35-34(37(61)47-39)44-27(20-43-35)19-42-26-6-4-25(5-7-26)36(60)45-29(38(62)63)9-8-28(52)3-2-10-41-30(53)21-48-11-13-49(22-31(54)55)15-17-51(24-33(58)59)18-16-50(14-12-48)23-32(56)57/h4-7,20,29,42H,2-3,8-19,21-24H2,1H3,(H,41,53)(H,45,60)(H,54,55)(H,56,57)(H,58,59)(H,62,63)(H2,40,43,46,47,61).

What are the key properties of 2-[[4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-oxo-8-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]octanoic acid?

2-[[4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-oxo-8-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]octanoic acid has a molecular weight of 882.93 g/mol, XLogP of -1.73, 22 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-oxo-8-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]octanoic acid is sourced from PubChem (CID 165078777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).