7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-[3-[[1-carboxy-2-[2,5-dioxo-1-(3-oxopentyl)pyrrolidin-3-yl]sulfanylethyl]amino]-3-oxopropyl]-4-oxooctanedioic acid

C37H43N9O13S — CID 159991050

About 7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-[3-[[1-carboxy-2-[2,5-dioxo-1-(3-oxopentyl)pyrrolidin-3-yl]sulfanylethyl]amino]-3-oxopropyl]-4-oxooctanedioic acid

7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-[3-[[1-carboxy-2-[2,5-dioxo-1-(3-oxopentyl)pyrrolidin-3-yl]sulfanylethyl]amino]-3-oxopropyl]-4-oxooctanedioic acid (PubChem CID 159991050) has the molecular formula C37H43N9O13S and a molecular weight of 853.87 g/mol. Its IUPAC name is 7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-[3-[[1-carboxy-2-[2,5-dioxo-1-(3-oxopentyl)pyrrolidin-3-yl]sulfanylethyl]amino]-3-oxopropyl]-4-oxooctanedioic acid.

Molecular Properties

• Compound Name: 7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-[3-[[1-carboxy-2-[2,5-dioxo-1-(3-oxopentyl)pyrrolidin-3-yl]sulfanylethyl]amino]-3-oxopropyl]-4-oxooctanedioic acid
• PubChem CID: 159991050
• Molecular Formula: C37H43N9O13S
• Molecular Weight: 853.87 g/mol
• Exact Mass: 853.27
• IUPAC Name: 7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-[3-[[1-carboxy-2-[2,5-dioxo-1-(3-oxopentyl)pyrrolidin-3-yl]sulfanylethyl]amino]-3-oxopropyl]-4-oxooctanedioic acid
• SMILES: CCC(=O)CCN1C(=O)CC(SCC(NC(=O)CCC(CC(=O)CCC(NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)C(=O)O)C(=O)O)C(=O)O)C1=O
• InChI: InChI=1S/C37H43N9O13S/c1-2-22(47)11-12-46-28(50)14-26(33(46)53)60-17-25(36(58)59)42-27(49)10-5-19(34(54)55)13-23(48)8-9-24(35(56)57)43-31(51)18-3-6-20(7-4-18)39-15-21-16-40-30-29(41-21)32(52)45-37(38)44-30/h3-4,6-7,16,19,24-26,39H,2,5,8-15,17H2,1H3,(H,42,49)(H,43,51)(H,54,55)(H,56,57)(H,58,59)(H3,38,40,44,45,52)
• InChIKey: WPVBQKAUEUIAAN-UHFFFAOYSA-N
• XLogP: 0.11
• TPSA: 351.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.87
LogP ≤ 5	0.11
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-[3-[[1-carboxy-2-[2,5-dioxo-1-(3-oxopentyl)pyrrolidin-3-yl]sulfanylethyl]amino]-3-oxopropyl]-4-oxooctanedioic acid?

The IUPAC name of 7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-[3-[[1-carboxy-2-[2,5-dioxo-1-(3-oxopentyl)pyrrolidin-3-yl]sulfanylethyl]amino]-3-oxopropyl]-4-oxooctanedioic acid (CID 159991050) is 7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-[3-[[1-carboxy-2-[2,5-dioxo-1-(3-oxopentyl)pyrrolidin-3-yl]sulfanylethyl]amino]-3-oxopropyl]-4-oxooctanedioic acid.

What is the SMILES notation for 7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-[3-[[1-carboxy-2-[2,5-dioxo-1-(3-oxopentyl)pyrrolidin-3-yl]sulfanylethyl]amino]-3-oxopropyl]-4-oxooctanedioic acid?

The canonical SMILES for 7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-[3-[[1-carboxy-2-[2,5-dioxo-1-(3-oxopentyl)pyrrolidin-3-yl]sulfanylethyl]amino]-3-oxopropyl]-4-oxooctanedioic acid is CCC(=O)CCN1C(=O)CC(SCC(NC(=O)CCC(CC(=O)CCC(NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)C(=O)O)C(=O)O)C(=O)O)C1=O.

What is the InChIKey of 7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-[3-[[1-carboxy-2-[2,5-dioxo-1-(3-oxopentyl)pyrrolidin-3-yl]sulfanylethyl]amino]-3-oxopropyl]-4-oxooctanedioic acid?

The InChIKey is WPVBQKAUEUIAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N9O13S/c1-2-22(47)11-12-46-28(50)14-26(33(46)53)60-17-25(36(58)59)42-27(49)10-5-19(34(54)55)13-23(48)8-9-24(35(56)57)43-31(51)18-3-6-20(7-4-18)39-15-21-16-40-30-29(41-21)32(52)45-37(38)44-30/h3-4,6-7,16,19,24-26,39H,2,5,8-15,17H2,1H3,(H,42,49)(H,43,51)(H,54,55)(H,56,57)(H,58,59)(H3,38,40,44,45,52).

What are the key properties of 7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-[3-[[1-carboxy-2-[2,5-dioxo-1-(3-oxopentyl)pyrrolidin-3-yl]sulfanylethyl]amino]-3-oxopropyl]-4-oxooctanedioic acid?

7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-[3-[[1-carboxy-2-[2,5-dioxo-1-(3-oxopentyl)pyrrolidin-3-yl]sulfanylethyl]amino]-3-oxopropyl]-4-oxooctanedioic acid has a molecular weight of 853.87 g/mol, XLogP of 0.11, 24 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-[3-[[1-carboxy-2-[2,5-dioxo-1-(3-oxopentyl)pyrrolidin-3-yl]sulfanylethyl]amino]-3-oxopropyl]-4-oxooctanedioic acid is sourced from PubChem (CID 159991050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).