[1-[6-amino-7-(2-azaspiro[3.3]heptane-2-carbonyl)-9-benzyl-8-oxopurin-2-yl]-3-propylfluoren-2-ylidene]sulfamic acid

C35H33N7O5S — CID 150671966

About [1-[6-amino-7-(2-azaspiro[3.3]heptane-2-carbonyl)-9-benzyl-8-oxopurin-2-yl]-3-propylfluoren-2-ylidene]sulfamic acid

[1-[6-amino-7-(2-azaspiro[3.3]heptane-2-carbonyl)-9-benzyl-8-oxopurin-2-yl]-3-propylfluoren-2-ylidene]sulfamic acid (PubChem CID 150671966) has the molecular formula C35H33N7O5S and a molecular weight of 663.76 g/mol. Its IUPAC name is [1-[6-amino-7-(2-azaspiro[3.3]heptane-2-carbonyl)-9-benzyl-8-oxopurin-2-yl]-3-propylfluoren-2-ylidene]sulfamic acid.

Molecular Properties

• Compound Name: [1-[6-amino-7-(2-azaspiro[3.3]heptane-2-carbonyl)-9-benzyl-8-oxopurin-2-yl]-3-propylfluoren-2-ylidene]sulfamic acid
• PubChem CID: 150671966
• Molecular Formula: C35H33N7O5S
• Molecular Weight: 663.76 g/mol
• Exact Mass: 663.23
• IUPAC Name: [1-[6-amino-7-(2-azaspiro[3.3]heptane-2-carbonyl)-9-benzyl-8-oxopurin-2-yl]-3-propylfluoren-2-ylidene]sulfamic acid
• SMILES: CCCC1=CC2=c3ccccc3=CC2=C(c2nc(N)c3c(n2)n(Cc2ccccc2)c(=O)n3C(=O)N2CC3(CCC3)C2)C1=NS(=O)(=O)O
• InChI: InChI=1S/C35H33N7O5S/c1-2-9-23-17-25-24-13-7-6-12-22(24)16-26(25)27(28(23)39-48(45,46)47)31-37-30(36)29-32(38-31)41(18-21-10-4-3-5-11-21)34(44)42(29)33(43)40-19-35(20-40)14-8-15-35/h3-7,10-13,16-17H,2,8-9,14-15,18-20H2,1H3,(H2,36,37,38)(H,45,46,47)
• InChIKey: JGBHYDYOOMSEFH-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 165.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.76
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[6-amino-7-(2-azaspiro[3.3]heptane-2-carbonyl)-9-benzyl-8-oxopurin-2-yl]-3-propylfluoren-2-ylidene]sulfamic acid?

The IUPAC name of [1-[6-amino-7-(2-azaspiro[3.3]heptane-2-carbonyl)-9-benzyl-8-oxopurin-2-yl]-3-propylfluoren-2-ylidene]sulfamic acid (CID 150671966) is [1-[6-amino-7-(2-azaspiro[3.3]heptane-2-carbonyl)-9-benzyl-8-oxopurin-2-yl]-3-propylfluoren-2-ylidene]sulfamic acid.

What is the SMILES notation for [1-[6-amino-7-(2-azaspiro[3.3]heptane-2-carbonyl)-9-benzyl-8-oxopurin-2-yl]-3-propylfluoren-2-ylidene]sulfamic acid?

The canonical SMILES for [1-[6-amino-7-(2-azaspiro[3.3]heptane-2-carbonyl)-9-benzyl-8-oxopurin-2-yl]-3-propylfluoren-2-ylidene]sulfamic acid is CCCC1=CC2=c3ccccc3=CC2=C(c2nc(N)c3c(n2)n(Cc2ccccc2)c(=O)n3C(=O)N2CC3(CCC3)C2)C1=NS(=O)(=O)O.

What is the InChIKey of [1-[6-amino-7-(2-azaspiro[3.3]heptane-2-carbonyl)-9-benzyl-8-oxopurin-2-yl]-3-propylfluoren-2-ylidene]sulfamic acid?

The InChIKey is JGBHYDYOOMSEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N7O5S/c1-2-9-23-17-25-24-13-7-6-12-22(24)16-26(25)27(28(23)39-48(45,46)47)31-37-30(36)29-32(38-31)41(18-21-10-4-3-5-11-21)34(44)42(29)33(43)40-19-35(20-40)14-8-15-35/h3-7,10-13,16-17H,2,8-9,14-15,18-20H2,1H3,(H2,36,37,38)(H,45,46,47).

What are the key properties of [1-[6-amino-7-(2-azaspiro[3.3]heptane-2-carbonyl)-9-benzyl-8-oxopurin-2-yl]-3-propylfluoren-2-ylidene]sulfamic acid?

[1-[6-amino-7-(2-azaspiro[3.3]heptane-2-carbonyl)-9-benzyl-8-oxopurin-2-yl]-3-propylfluoren-2-ylidene]sulfamic acid has a molecular weight of 663.76 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[6-amino-7-(2-azaspiro[3.3]heptane-2-carbonyl)-9-benzyl-8-oxopurin-2-yl]-3-propylfluoren-2-ylidene]sulfamic acid is sourced from PubChem (CID 150671966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).