N-[(2R)-1-[[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]sulfanyl]-7-[2-[2-[5-[4-(1-methylpyridin-1-ium-4-yl)phenyl]-5-oxopentoxy]ethoxy]ethoxy]-3-oxoheptan-2-yl]acetamide

C42H51FN7O7S+ — CID 160697326

IUPACN-[(2R)-1-[[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]sulfanyl]-7-[2-[2-[5-[4-(1-methylpyridin-1-ium-4-yl)phenyl]-5-oxopentoxy]ethoxy]ethoxy]-3-oxoheptan-2-yl]acetamide
SMILESCC(=O)N[C@@H](CSc1nc2c(=O)[nH]c(N)nc2n1Cc1ccc(F)cc1)C(=O)CCCCOCCOCCOCCCCC(=O)c1ccc(-c2cc[n+](C)cc2)cc1
InChIInChI=1S/C42H50FN7O7S/c1-29(51)45-35(28-58-42-46-38-39(47-41(44)48-40(38)54)50(42)27-30-9-15-34(43)16-10-30)37(53)8-4-6-22-56-24-26-57-25-23-55-21-5-3-7-36(52)33-13-11-31(12-14-33)32-17-19-49(2)20-18-32/h9-20,35H,3-8,21-28H2,1-2H3,(H3-,44,45,47,48,51,54)/p+1/t35-/m0/s1
InChIKeyRQDXKSRVMBSBFQ-DHUJRADRSA-O
MW816.98 g/mol
LogP4.82
Rot. Bonds25

About N-[(2R)-1-[[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]sulfanyl]-7-[2-[2-[5-[4-(1-methylpyridin-1-ium-4-yl)phenyl]-5-oxopentoxy]ethoxy]ethoxy]-3-oxoheptan-2-yl]acetamide

N-[(2R)-1-[[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]sulfanyl]-7-[2-[2-[5-[4-(1-methylpyridin-1-ium-4-yl)phenyl]-5-oxopentoxy]ethoxy]ethoxy]-3-oxoheptan-2-yl]acetamide (PubChem CID 160697326) has the molecular formula C42H51FN7O7S+ and a molecular weight of 816.98 g/mol. Its IUPAC name is N-[(2R)-1-[[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]sulfanyl]-7-[2-[2-[5-[4-(1-methylpyridin-1-ium-4-yl)phenyl]-5-oxopentoxy]ethoxy]ethoxy]-3-oxoheptan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2R)-1-[[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]sulfanyl]-7-[2-[2-[5-[4-(1-methylpyridin-1-ium-4-yl)phenyl]-5-oxopentoxy]ethoxy]ethoxy]-3-oxoheptan-2-yl]acetamide
PubChem CID160697326
Molecular FormulaC42H51FN7O7S+
Molecular Weight816.98 g/mol
Exact Mass816.35
IUPAC NameN-[(2R)-1-[[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]sulfanyl]-7-[2-[2-[5-[4-(1-methylpyridin-1-ium-4-yl)phenyl]-5-oxopentoxy]ethoxy]ethoxy]-3-oxoheptan-2-yl]acetamide
SMILESCC(=O)N[C@@H](CSc1nc2c(=O)[nH]c(N)nc2n1Cc1ccc(F)cc1)C(=O)CCCCOCCOCCOCCCCC(=O)c1ccc(-c2cc[n+](C)cc2)cc1
InChIInChI=1S/C42H50FN7O7S/c1-29(51)45-35(28-58-42-46-38-39(47-41(44)48-40(38)54)50(42)27-30-9-15-34(43)16-10-30)37(53)8-4-6-22-56-24-26-57-25-23-55-21-5-3-7-36(52)33-13-11-31(12-14-33)32-17-19-49(2)20-18-32/h9-20,35H,3-8,21-28H2,1-2H3,(H3-,44,45,47,48,51,54)/p+1/t35-/m0/s1
InChIKeyRQDXKSRVMBSBFQ-DHUJRADRSA-O
XLogP4.82
TPSA184.40 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.98
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]sulfanyl]-7-[2-[2-[5-[4-(1-methylpyridin-1-ium-4-yl)phenyl]-5-oxopentoxy]ethoxy]ethoxy]-3-oxoheptan-2-yl]acetamide?
The IUPAC name of N-[(2R)-1-[[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]sulfanyl]-7-[2-[2-[5-[4-(1-methylpyridin-1-ium-4-yl)phenyl]-5-oxopentoxy]ethoxy]ethoxy]-3-oxoheptan-2-yl]acetamide (CID 160697326) is N-[(2R)-1-[[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]sulfanyl]-7-[2-[2-[5-[4-(1-methylpyridin-1-ium-4-yl)phenyl]-5-oxopentoxy]ethoxy]ethoxy]-3-oxoheptan-2-yl]acetamide.
What is the SMILES notation for N-[(2R)-1-[[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]sulfanyl]-7-[2-[2-[5-[4-(1-methylpyridin-1-ium-4-yl)phenyl]-5-oxopentoxy]ethoxy]ethoxy]-3-oxoheptan-2-yl]acetamide?
The canonical SMILES for N-[(2R)-1-[[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]sulfanyl]-7-[2-[2-[5-[4-(1-methylpyridin-1-ium-4-yl)phenyl]-5-oxopentoxy]ethoxy]ethoxy]-3-oxoheptan-2-yl]acetamide is CC(=O)N[C@@H](CSc1nc2c(=O)[nH]c(N)nc2n1Cc1ccc(F)cc1)C(=O)CCCCOCCOCCOCCCCC(=O)c1ccc(-c2cc[n+](C)cc2)cc1.
What is the InChIKey of N-[(2R)-1-[[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]sulfanyl]-7-[2-[2-[5-[4-(1-methylpyridin-1-ium-4-yl)phenyl]-5-oxopentoxy]ethoxy]ethoxy]-3-oxoheptan-2-yl]acetamide?
The InChIKey is RQDXKSRVMBSBFQ-DHUJRADRSA-O. The full InChI is InChI=1S/C42H50FN7O7S/c1-29(51)45-35(28-58-42-46-38-39(47-41(44)48-40(38)54)50(42)27-30-9-15-34(43)16-10-30)37(53)8-4-6-22-56-24-26-57-25-23-55-21-5-3-7-36(52)33-13-11-31(12-14-33)32-17-19-49(2)20-18-32/h9-20,35H,3-8,21-28H2,1-2H3,(H3-,44,45,47,48,51,54)/p+1/t35-/m0/s1.
What are the key properties of N-[(2R)-1-[[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]sulfanyl]-7-[2-[2-[5-[4-(1-methylpyridin-1-ium-4-yl)phenyl]-5-oxopentoxy]ethoxy]ethoxy]-3-oxoheptan-2-yl]acetamide?
N-[(2R)-1-[[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]sulfanyl]-7-[2-[2-[5-[4-(1-methylpyridin-1-ium-4-yl)phenyl]-5-oxopentoxy]ethoxy]ethoxy]-3-oxoheptan-2-yl]acetamide has a molecular weight of 816.98 g/mol, XLogP of 4.82, 25 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]sulfanyl]-7-[2-[2-[5-[4-(1-methylpyridin-1-ium-4-yl)phenyl]-5-oxopentoxy]ethoxy]ethoxy]-3-oxoheptan-2-yl]acetamide is sourced from PubChem (CID 160697326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).