6-amino-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylsulfanyloxy)-7H-purin-8-one

C20H26N6O3S — CID 175036107

IUPAC6-amino-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylsulfanyloxy)-7H-purin-8-one
SMILESCOc1ccc(Cn2c(=O)[nH]c3c(N)nc(OSCCCN4CCCC4)nc32)cc1
InChIInChI=1S/C20H26N6O3S/c1-28-15-7-5-14(6-8-15)13-26-18-16(22-20(26)27)17(21)23-19(24-18)29-30-12-4-11-25-9-2-3-10-25/h5-8H,2-4,9-13H2,1H3,(H,22,27)(H2,21,23,24)
InChIKeyCRZKAVNBTRKHJN-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.27
Rot. Bonds9

About 6-amino-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylsulfanyloxy)-7H-purin-8-one

6-amino-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylsulfanyloxy)-7H-purin-8-one (PubChem CID 175036107) has the molecular formula C20H26N6O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is 6-amino-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylsulfanyloxy)-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylsulfanyloxy)-7H-purin-8-one
PubChem CID175036107
Molecular FormulaC20H26N6O3S
Molecular Weight430.53 g/mol
Exact Mass430.18
IUPAC Name6-amino-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylsulfanyloxy)-7H-purin-8-one
SMILESCOc1ccc(Cn2c(=O)[nH]c3c(N)nc(OSCCCN4CCCC4)nc32)cc1
InChIInChI=1S/C20H26N6O3S/c1-28-15-7-5-14(6-8-15)13-26-18-16(22-20(26)27)17(21)23-19(24-18)29-30-12-4-11-25-9-2-3-10-25/h5-8H,2-4,9-13H2,1H3,(H,22,27)(H2,21,23,24)
InChIKeyCRZKAVNBTRKHJN-UHFFFAOYSA-N
XLogP2.27
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-amino-9-benzyl-2-propylsulfanyloxy-7H-purin-8-one
CID 175203948
6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25073642
6-amino-9-benzyl-2-(1-methoxyethoxy)-7H-purin-8-one
CID 67104792
6-amino-2-butoxy-9-(naphthalen-2-ylmethyl)-7H-purin-8-one
CID 22928916
6-amino-9-[[4-[[benzyl(3-morpholin-4-ylpropyl)amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one
CID 59281126
4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 146308283
methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(3-piperidin-1-ylpropyl)amino]methyl]phenyl]acetate;hydrobromide
CID 86705743
6-amino-9-[[4-(chloromethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one;hydrochloride
CID 66921112
6-amino-2-butoxy-9-[[6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]methyl]-7H-purin-8-one
CID 59281104
6-amino-9-benzyl-2-(2-methylsulfanylethoxy)-7H-purin-8-one
CID 18332805
6-amino-9-[[4-(diethylaminomethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one
CID 25071771
6-amino-9-[[4-[[bis[2-(diethylamino)ethyl]amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one
CID 25072723

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylsulfanyloxy)-7H-purin-8-one?
The IUPAC name of 6-amino-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylsulfanyloxy)-7H-purin-8-one (CID 175036107) is 6-amino-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylsulfanyloxy)-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylsulfanyloxy)-7H-purin-8-one?
The canonical SMILES for 6-amino-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylsulfanyloxy)-7H-purin-8-one is COc1ccc(Cn2c(=O)[nH]c3c(N)nc(OSCCCN4CCCC4)nc32)cc1.
What is the InChIKey of 6-amino-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylsulfanyloxy)-7H-purin-8-one?
The InChIKey is CRZKAVNBTRKHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3S/c1-28-15-7-5-14(6-8-15)13-26-18-16(22-20(26)27)17(21)23-19(24-18)29-30-12-4-11-25-9-2-3-10-25/h5-8H,2-4,9-13H2,1H3,(H,22,27)(H2,21,23,24).
What are the key properties of 6-amino-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylsulfanyloxy)-7H-purin-8-one?
6-amino-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylsulfanyloxy)-7H-purin-8-one has a molecular weight of 430.53 g/mol, XLogP of 2.27, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylsulfanyloxy)-7H-purin-8-one is sourced from PubChem (CID 175036107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).