2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-[2-[(4-hydroxyphenyl)methoxycarbonylamino]-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid

C34H31N7O9 — CID 163851785

About 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-[2-[(4-hydroxyphenyl)methoxycarbonylamino]-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid

2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-[2-[(4-hydroxyphenyl)methoxycarbonylamino]-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid (PubChem CID 163851785) has the molecular formula C34H31N7O9 and a molecular weight of 681.66 g/mol. Its IUPAC name is 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-[2-[(4-hydroxyphenyl)methoxycarbonylamino]-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-[2-[(4-hydroxyphenyl)methoxycarbonylamino]-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid
• PubChem CID: 163851785
• Molecular Formula: C34H31N7O9
• Molecular Weight: 681.66 g/mol
• Exact Mass: 681.22
• IUPAC Name: 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-[2-[(4-hydroxyphenyl)methoxycarbonylamino]-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid
• SMILES: O=C(O)CN(CCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Cn1cnc2c(=O)[nH]c(NC(=O)OCc3ccc(O)cc3)nc21
• InChI: InChI=1S/C34H31N7O9/c42-21-11-9-20(10-12-21)17-49-34(48)39-32-37-30-29(31(46)38-32)36-19-41(30)15-27(43)40(16-28(44)45)14-13-35-33(47)50-18-26-24-7-3-1-5-22(24)23-6-2-4-8-25(23)26/h1-12,19,26,42H,13-18H2,(H,35,47)(H,44,45)(H2,37,38,39,46,48)
• InChIKey: OUZCORGTNRLCCW-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 218.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.66
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-[2-[(4-hydroxyphenyl)methoxycarbonylamino]-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid?

The IUPAC name of 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-[2-[(4-hydroxyphenyl)methoxycarbonylamino]-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid (CID 163851785) is 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-[2-[(4-hydroxyphenyl)methoxycarbonylamino]-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid.

What is the SMILES notation for 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-[2-[(4-hydroxyphenyl)methoxycarbonylamino]-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid?

The canonical SMILES for 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-[2-[(4-hydroxyphenyl)methoxycarbonylamino]-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid is O=C(O)CN(CCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Cn1cnc2c(=O)[nH]c(NC(=O)OCc3ccc(O)cc3)nc21.

What is the InChIKey of 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-[2-[(4-hydroxyphenyl)methoxycarbonylamino]-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid?

The InChIKey is OUZCORGTNRLCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N7O9/c42-21-11-9-20(10-12-21)17-49-34(48)39-32-37-30-29(31(46)38-32)36-19-41(30)15-27(43)40(16-28(44)45)14-13-35-33(47)50-18-26-24-7-3-1-5-22(24)23-6-2-4-8-25(23)26/h1-12,19,26,42H,13-18H2,(H,35,47)(H,44,45)(H2,37,38,39,46,48).

What are the key properties of 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-[2-[(4-hydroxyphenyl)methoxycarbonylamino]-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid?

2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-[2-[(4-hydroxyphenyl)methoxycarbonylamino]-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid has a molecular weight of 681.66 g/mol, XLogP of 3.03, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-[2-[(4-hydroxyphenyl)methoxycarbonylamino]-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 163851785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).