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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Related Compounds

2-amino-9-[(4-fluorophenyl)methyl]-8-methylsulfanyl-1H-purin-6-one
CID 155290817
4-[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide
CID 142409035
(2R)-2-acetamido-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[[3-[(4-fluorophenyl)methyl]-9-oxo-4H-imidazo[1,2-a]purin-2-yl]sulfanyl]propanamide
CID 142409027
(2R)-2-acetamido-3-[(2-amino-9-cyclohexyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 146634471
4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[2-(3,5-dimethoxyphenyl)-4,5-bis(4-fluorophenyl)imidazol-1-yl]methyl]phenyl]butan-1-one
CID 160923208
N-[3-[2-[2-[3-[[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]amino]propoxy]ethoxy]ethoxy]propyl]-2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetamide
CID 146634506
1-(4-fluorophenyl)-4-heptoxybutan-1-one
CID 43793694
ethyl 2-[[2-acetamido-9-(2-acetyloxyethoxymethyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetate
CID 137193130
4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4-[4-(hydroxymethyl)phenyl]-5-(4-methoxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)imidazol-1-yl]methyl]phenyl]butan-1-one
CID 160699827
9-benzyl-8-benzylsulfanyl-2-(diethoxymethyl)-1H-purin-6-one
CID 135499904
3-[2-(2-aminoethoxy)ethoxy]propanoic acid;4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]benzoic acid;3-[2-[4-[4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxobutoxy]ethoxy]propanoic acid
CID 158337054
propyl N-[3-[[4-[4-[2-[2-[2-[4-[4-[(6-amino-8-hydroxy-2-propoxypurin-9-yl)methyl]phenyl]-4-oxobutoxy]ethoxymethyl]-3-[2-[4-[4-[[2-hydroxy-5-(propoxymethylideneamino)imidazol-1-yl]methyl]phenyl]-4-oxobutoxy]ethoxy]-2-[2-[4-[4-[[2-hydroxy-5-(propoxymethylideneamino)imidazol-1-yl]methyl]phenyl]-4-oxobutoxy]ethoxymethyl]propoxy]ethoxy]butanoyl]phenyl]methyl]-2-hydroxyimidazol-4-yl]methanimidate
CID 157075497

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).