N-(3-aminopropyl)-2-[7,8-dimethyl-2,4-dioxo-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridin-3-yl]acetamide

C22H30N6O7 — CID 57393523

About N-(3-aminopropyl)-2-[7,8-dimethyl-2,4-dioxo-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridin-3-yl]acetamide

N-(3-aminopropyl)-2-[7,8-dimethyl-2,4-dioxo-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridin-3-yl]acetamide (PubChem CID 57393523) has the molecular formula C22H30N6O7 and a molecular weight of 490.52 g/mol. Its IUPAC name is N-(3-aminopropyl)-2-[7,8-dimethyl-2,4-dioxo-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-aminopropyl)-2-[7,8-dimethyl-2,4-dioxo-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridin-3-yl]acetamide
• PubChem CID: 57393523
• Molecular Formula: C22H30N6O7
• Molecular Weight: 490.52 g/mol
• Exact Mass: 490.22
• IUPAC Name: N-(3-aminopropyl)-2-[7,8-dimethyl-2,4-dioxo-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridin-3-yl]acetamide
• SMILES: Cc1cc2nc3c(=O)n(CC(=O)NCCCN)c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
• InChI: InChI=1S/C22H30N6O7/c1-11-6-13-14(7-12(11)2)27(8-15(30)19(33)16(31)10-29)20-18(25-13)21(34)28(22(35)26-20)9-17(32)24-5-3-4-23/h6-7,15-16,19,29-31,33H,3-5,8-10,23H2,1-2H3,(H,24,32)/t15-,16+,19-/m0/s1
• InChIKey: KMMWBRHPYUHWIV-FCEWJHQRSA-N
• XLogP: -2.79
• TPSA: 205.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	490.52
LogP ≤ 5	-2.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-2-[7,8-dimethyl-2,4-dioxo-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridin-3-yl]acetamide?

The IUPAC name of N-(3-aminopropyl)-2-[7,8-dimethyl-2,4-dioxo-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridin-3-yl]acetamide (CID 57393523) is N-(3-aminopropyl)-2-[7,8-dimethyl-2,4-dioxo-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridin-3-yl]acetamide.

What is the SMILES notation for N-(3-aminopropyl)-2-[7,8-dimethyl-2,4-dioxo-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridin-3-yl]acetamide?

The canonical SMILES for N-(3-aminopropyl)-2-[7,8-dimethyl-2,4-dioxo-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridin-3-yl]acetamide is Cc1cc2nc3c(=O)n(CC(=O)NCCCN)c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C.

What is the InChIKey of N-(3-aminopropyl)-2-[7,8-dimethyl-2,4-dioxo-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridin-3-yl]acetamide?

The InChIKey is KMMWBRHPYUHWIV-FCEWJHQRSA-N. The full InChI is InChI=1S/C22H30N6O7/c1-11-6-13-14(7-12(11)2)27(8-15(30)19(33)16(31)10-29)20-18(25-13)21(34)28(22(35)26-20)9-17(32)24-5-3-4-23/h6-7,15-16,19,29-31,33H,3-5,8-10,23H2,1-2H3,(H,24,32)/t15-,16+,19-/m0/s1.

What are the key properties of N-(3-aminopropyl)-2-[7,8-dimethyl-2,4-dioxo-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridin-3-yl]acetamide?

N-(3-aminopropyl)-2-[7,8-dimethyl-2,4-dioxo-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridin-3-yl]acetamide has a molecular weight of 490.52 g/mol, XLogP of -2.79, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-aminopropyl)-2-[7,8-dimethyl-2,4-dioxo-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridin-3-yl]acetamide is sourced from PubChem (CID 57393523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).