6-amino-9-benzyl-2-(benzylamino)-7H-purin-8-one;N-[9-benzyl-2-(benzylamino)-8-oxo-7H-purin-6-yl]acetamide;ethane;molecular iodine

C42H44I2N12O3 — CID 90852703

IUPAC6-amino-9-benzyl-2-(benzylamino)-7H-purin-8-one;N-[9-benzyl-2-(benzylamino)-8-oxo-7H-purin-6-yl]acetamide;ethane;molecular iodine
SMILESCC.CC(=O)Nc1nc(NCc2ccccc2)nc2c1[nH]c(=O)n2Cc1ccccc1.II.Nc1nc(NCc2ccccc2)nc2c1[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C21H20N6O2.C19H18N6O.C2H6.I2/c1-14(28)23-18-17-19(26-20(25-18)22-12-15-8-4-2-5-9-15)27(21(29)24-17)13-16-10-6-3-7-11-16;20-16-15-17(24-18(23-16)21-11-13-7-3-1-4-8-13)25(19(26)22-15)12-14-9-5-2-6-10-14;2*1-2/h2-11H,12-13H2,1H3,(H,24,29)(H2,22,23,25,26,28);1-10H,11-12H2,(H,22,26)(H3,20,21,23,24);1-2H3;
InChIKeyHWCFQTRFCQJCFM-UHFFFAOYSA-N
MW1018.70 g/mol
LogP7.90
Rot. Bonds11

About 6-amino-9-benzyl-2-(benzylamino)-7H-purin-8-one;N-[9-benzyl-2-(benzylamino)-8-oxo-7H-purin-6-yl]acetamide;ethane;molecular iodine

6-amino-9-benzyl-2-(benzylamino)-7H-purin-8-one;N-[9-benzyl-2-(benzylamino)-8-oxo-7H-purin-6-yl]acetamide;ethane;molecular iodine (PubChem CID 90852703) has the molecular formula C42H44I2N12O3 and a molecular weight of 1018.70 g/mol. Its IUPAC name is 6-amino-9-benzyl-2-(benzylamino)-7H-purin-8-one;N-[9-benzyl-2-(benzylamino)-8-oxo-7H-purin-6-yl]acetamide;ethane;molecular iodine.

Molecular Properties

Compound Name6-amino-9-benzyl-2-(benzylamino)-7H-purin-8-one;N-[9-benzyl-2-(benzylamino)-8-oxo-7H-purin-6-yl]acetamide;ethane;molecular iodine
PubChem CID90852703
Molecular FormulaC42H44I2N12O3
Molecular Weight1018.70 g/mol
Exact Mass1018.17
IUPAC Name6-amino-9-benzyl-2-(benzylamino)-7H-purin-8-one;N-[9-benzyl-2-(benzylamino)-8-oxo-7H-purin-6-yl]acetamide;ethane;molecular iodine
SMILESCC.CC(=O)Nc1nc(NCc2ccccc2)nc2c1[nH]c(=O)n2Cc1ccccc1.II.Nc1nc(NCc2ccccc2)nc2c1[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C21H20N6O2.C19H18N6O.C2H6.I2/c1-14(28)23-18-17-19(26-20(25-18)22-12-15-8-4-2-5-9-15)27(21(29)24-17)13-16-10-6-3-7-11-16;20-16-15-17(24-18(23-16)21-11-13-7-3-1-4-8-13)25(19(26)22-15)12-14-9-5-2-6-10-14;2*1-2/h2-11H,12-13H2,1H3,(H,24,29)(H2,22,23,25,26,28);1-10H,11-12H2,(H,22,26)(H3,20,21,23,24);1-2H3;
InChIKeyHWCFQTRFCQJCFM-UHFFFAOYSA-N
XLogP7.90
TPSA206.32 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001018.70
LogP ≤ 57.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

6-amino-9-benzyl-2-(2-hydroxyethylamino)-7H-purin-8-one
CID 160881281
6-amino-2-(benzylamino)-9-[[3-(dimethylphosphorylmethyl)phenyl]methyl]-7H-purin-8-one
CID 71141156
6-amino-9-benzyl-N-methyl-8-oxo-7H-purine-2-carboxamide
CID 11977603
N-(9-benzyl-2-butoxy-8-oxo-7H-purin-6-yl)acetamide
CID 59601754
6-amino-9-benzyl-N-ethyl-8-oxo-7H-purine-2-carboxamide
CID 11977604
2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)oxy]acetic acid
CID 59382538
N-(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)-2-methoxyethanesulfonamide
CID 172865035
N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]acetamide;ethane
CID 145310401
6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one
CID 126630337
6-amino-9-[(4-aminophenyl)methyl]-2-(butylamino)-7H-purin-8-one
CID 86705213
6-amino-9-benzyl-N-methyl-8-oxo-7H-purine-2-sulfonamide
CID 175036793
6-amino-9-benzyl-8-oxo-7H-purine-2-sulfinic acid;propane
CID 175066439

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-benzyl-2-(benzylamino)-7H-purin-8-one;N-[9-benzyl-2-(benzylamino)-8-oxo-7H-purin-6-yl]acetamide;ethane;molecular iodine?
The IUPAC name of 6-amino-9-benzyl-2-(benzylamino)-7H-purin-8-one;N-[9-benzyl-2-(benzylamino)-8-oxo-7H-purin-6-yl]acetamide;ethane;molecular iodine (CID 90852703) is 6-amino-9-benzyl-2-(benzylamino)-7H-purin-8-one;N-[9-benzyl-2-(benzylamino)-8-oxo-7H-purin-6-yl]acetamide;ethane;molecular iodine.
What is the SMILES notation for 6-amino-9-benzyl-2-(benzylamino)-7H-purin-8-one;N-[9-benzyl-2-(benzylamino)-8-oxo-7H-purin-6-yl]acetamide;ethane;molecular iodine?
The canonical SMILES for 6-amino-9-benzyl-2-(benzylamino)-7H-purin-8-one;N-[9-benzyl-2-(benzylamino)-8-oxo-7H-purin-6-yl]acetamide;ethane;molecular iodine is CC.CC(=O)Nc1nc(NCc2ccccc2)nc2c1[nH]c(=O)n2Cc1ccccc1.II.Nc1nc(NCc2ccccc2)nc2c1[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of 6-amino-9-benzyl-2-(benzylamino)-7H-purin-8-one;N-[9-benzyl-2-(benzylamino)-8-oxo-7H-purin-6-yl]acetamide;ethane;molecular iodine?
The InChIKey is HWCFQTRFCQJCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2.C19H18N6O.C2H6.I2/c1-14(28)23-18-17-19(26-20(25-18)22-12-15-8-4-2-5-9-15)27(21(29)24-17)13-16-10-6-3-7-11-16;20-16-15-17(24-18(23-16)21-11-13-7-3-1-4-8-13)25(19(26)22-15)12-14-9-5-2-6-10-14;2*1-2/h2-11H,12-13H2,1H3,(H,24,29)(H2,22,23,25,26,28);1-10H,11-12H2,(H,22,26)(H3,20,21,23,24);1-2H3;.
What are the key properties of 6-amino-9-benzyl-2-(benzylamino)-7H-purin-8-one;N-[9-benzyl-2-(benzylamino)-8-oxo-7H-purin-6-yl]acetamide;ethane;molecular iodine?
6-amino-9-benzyl-2-(benzylamino)-7H-purin-8-one;N-[9-benzyl-2-(benzylamino)-8-oxo-7H-purin-6-yl]acetamide;ethane;molecular iodine has a molecular weight of 1018.70 g/mol, XLogP of 7.90, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-benzyl-2-(benzylamino)-7H-purin-8-one;N-[9-benzyl-2-(benzylamino)-8-oxo-7H-purin-6-yl]acetamide;ethane;molecular iodine is sourced from PubChem (CID 90852703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).