2-[2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]ethyl-[2-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid

C25H32N8O10 — CID 136792098

About 2-[2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]ethyl-[2-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid

2-[2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]ethyl-[2-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid (PubChem CID 136792098) has the molecular formula C25H32N8O10 and a molecular weight of 604.58 g/mol. Its IUPAC name is 2-[2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]ethyl-[2-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]ethyl-[2-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid
• PubChem CID: 136792098
• Molecular Formula: C25H32N8O10
• Molecular Weight: 604.58 g/mol
• Exact Mass: 604.22
• IUPAC Name: 2-[2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]ethyl-[2-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid
• SMILES: COc1cc(COC(=O)NCCN(CC(=O)O)C(=O)Cn2cnc3c(=O)[nH]c(NCC(C)C)nc32)c([N+](=O)[O-])cc1OC
• InChI: InChI=1S/C25H32N8O10/c1-14(2)9-27-24-29-22-21(23(37)30-24)28-13-32(22)10-19(34)31(11-20(35)36)6-5-26-25(38)43-12-15-7-17(41-3)18(42-4)8-16(15)33(39)40/h7-8,13-14H,5-6,9-12H2,1-4H3,(H,26,38)(H,35,36)(H2,27,29,30,37)
• InChIKey: QJTCWQSWMLISRQ-UHFFFAOYSA-N
• XLogP: 0.95
• TPSA: 233.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.58
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]ethyl-[2-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid?

The IUPAC name of 2-[2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]ethyl-[2-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid (CID 136792098) is 2-[2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]ethyl-[2-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid.

What is the SMILES notation for 2-[2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]ethyl-[2-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid?

The canonical SMILES for 2-[2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]ethyl-[2-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid is COc1cc(COC(=O)NCCN(CC(=O)O)C(=O)Cn2cnc3c(=O)[nH]c(NCC(C)C)nc32)c([N+](=O)[O-])cc1OC.

What is the InChIKey of 2-[2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]ethyl-[2-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid?

The InChIKey is QJTCWQSWMLISRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O10/c1-14(2)9-27-24-29-22-21(23(37)30-24)28-13-32(22)10-19(34)31(11-20(35)36)6-5-26-25(38)43-12-15-7-17(41-3)18(42-4)8-16(15)33(39)40/h7-8,13-14H,5-6,9-12H2,1-4H3,(H,26,38)(H,35,36)(H2,27,29,30,37).

What are the key properties of 2-[2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]ethyl-[2-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid?

2-[2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]ethyl-[2-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid has a molecular weight of 604.58 g/mol, XLogP of 0.95, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]ethyl-[2-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 136792098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).