4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)-5,7-dihydropteridin-6-one;tert-butyl 7-[[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-(2-ethoxy-2-oxoethyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C47H64N12O9 — CID 158066431

About 4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)-5,7-dihydropteridin-6-one;tert-butyl 7-[[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-(2-ethoxy-2-oxoethyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)-5,7-dihydropteridin-6-one;tert-butyl 7-[[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-(2-ethoxy-2-oxoethyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 158066431) has the molecular formula C47H64N12O9 and a molecular weight of 941.10 g/mol. Its IUPAC name is 4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)-5,7-dihydropteridin-6-one;tert-butyl 7-[[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-(2-ethoxy-2-oxoethyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: 4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)-5,7-dihydropteridin-6-one;tert-butyl 7-[[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-(2-ethoxy-2-oxoethyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 158066431
• Molecular Formula: C47H64N12O9
• Molecular Weight: 941.10 g/mol
• Exact Mass: 940.49
• IUPAC Name: 4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)-5,7-dihydropteridin-6-one;tert-butyl 7-[[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-(2-ethoxy-2-oxoethyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CCCCOc1nc(N)c([N+](=O)[O-])c(N(CC(=O)OCC)Cc2ccc3c(c2)CN(C(=O)OC(C)(C)C)CC3)n1.CCCCOc1nc(N)c2c(n1)N(Cc1ccc3c(c1)CNCC3)CC(=O)N2
• InChI: InChI=1S/C27H38N6O7.C20H26N6O2/c1-6-8-13-39-25-29-23(28)22(33(36)37)24(30-25)32(17-21(34)38-7-2)15-18-9-10-19-11-12-31(16-20(19)14-18)26(35)40-27(3,4)5;1-2-3-8-28-20-24-18(21)17-19(25-20)26(12-16(27)23-17)11-13-4-5-14-6-7-22-10-15(14)9-13/h9-10,14H,6-8,11-13,15-17H2,1-5H3,(H2,28,29,30);4-5,9,22H,2-3,6-8,10-12H2,1H3,(H,23,27)(H2,21,24,25)
• InChIKey: FLGZWDCYJAKJLL-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 268.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.10
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)-5,7-dihydropteridin-6-one;tert-butyl 7-[[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-(2-ethoxy-2-oxoethyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of 4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)-5,7-dihydropteridin-6-one;tert-butyl 7-[[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-(2-ethoxy-2-oxoethyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 158066431) is 4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)-5,7-dihydropteridin-6-one;tert-butyl 7-[[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-(2-ethoxy-2-oxoethyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for 4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)-5,7-dihydropteridin-6-one;tert-butyl 7-[[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-(2-ethoxy-2-oxoethyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for 4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)-5,7-dihydropteridin-6-one;tert-butyl 7-[[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-(2-ethoxy-2-oxoethyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCCCOc1nc(N)c([N+](=O)[O-])c(N(CC(=O)OCC)Cc2ccc3c(c2)CN(C(=O)OC(C)(C)C)CC3)n1.CCCCOc1nc(N)c2c(n1)N(Cc1ccc3c(c1)CNCC3)CC(=O)N2.

What is the InChIKey of 4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)-5,7-dihydropteridin-6-one;tert-butyl 7-[[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-(2-ethoxy-2-oxoethyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is FLGZWDCYJAKJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O7.C20H26N6O2/c1-6-8-13-39-25-29-23(28)22(33(36)37)24(30-25)32(17-21(34)38-7-2)15-18-9-10-19-11-12-31(16-20(19)14-18)26(35)40-27(3,4)5;1-2-3-8-28-20-24-18(21)17-19(25-20)26(12-16(27)23-17)11-13-4-5-14-6-7-22-10-15(14)9-13/h9-10,14H,6-8,11-13,15-17H2,1-5H3,(H2,28,29,30);4-5,9,22H,2-3,6-8,10-12H2,1H3,(H,23,27)(H2,21,24,25).

What are the key properties of 4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)-5,7-dihydropteridin-6-one;tert-butyl 7-[[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-(2-ethoxy-2-oxoethyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)-5,7-dihydropteridin-6-one;tert-butyl 7-[[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-(2-ethoxy-2-oxoethyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 941.10 g/mol, XLogP of 5.85, 17 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)-5,7-dihydropteridin-6-one;tert-butyl 7-[[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-(2-ethoxy-2-oxoethyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 158066431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).