2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(4-methylphenyl)methyl]-1H-purin-6-one

C18H21N5O5 — CID 155898499

IUPAC2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(4-methylphenyl)methyl]-1H-purin-6-one
SMILESCc1ccc(Cc2nc3c(=O)[nH]c(N)nc3n2C2OC(CO)C(O)C2O)cc1
InChIInChI=1S/C18H21N5O5/c1-8-2-4-9(5-3-8)6-11-20-12-15(21-18(19)22-16(12)27)23(11)17-14(26)13(25)10(7-24)28-17/h2-5,10,13-14,17,24-26H,6-7H2,1H3,(H3,19,21,22,27)
InChIKeyDAGPZHVDLADYGA-UHFFFAOYSA-N
MW387.40 g/mol
LogP-0.79
Rot. Bonds4

About 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(4-methylphenyl)methyl]-1H-purin-6-one

2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(4-methylphenyl)methyl]-1H-purin-6-one (PubChem CID 155898499) has the molecular formula C18H21N5O5 and a molecular weight of 387.40 g/mol. Its IUPAC name is 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(4-methylphenyl)methyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(4-methylphenyl)methyl]-1H-purin-6-one
PubChem CID155898499
Molecular FormulaC18H21N5O5
Molecular Weight387.40 g/mol
Exact Mass387.15
IUPAC Name2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(4-methylphenyl)methyl]-1H-purin-6-one
SMILESCc1ccc(Cc2nc3c(=O)[nH]c(N)nc3n2C2OC(CO)C(O)C2O)cc1
InChIInChI=1S/C18H21N5O5/c1-8-2-4-9(5-3-8)6-11-20-12-15(21-18(19)22-16(12)27)23(11)17-14(26)13(25)10(7-24)28-17/h2-5,10,13-14,17,24-26H,6-7H2,1H3,(H3,19,21,22,27)
InChIKeyDAGPZHVDLADYGA-UHFFFAOYSA-N
XLogP-0.79
TPSA159.51 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 5-0.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-ethylphenyl)-1H-purin-6-one;phosphoric acid
CID 136511192
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-phenyl-1H-purin-6-one
CID 137092598
2-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-methylsulfonyl-1H-purin-6-one
CID 135976322
2-amino-8-bromo-9-[(2S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;hydrate
CID 136835827
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(ethylamino)-1H-purin-6-one
CID 135481452
2-amino-8-[amino(methyl)amino]-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137221757
2-amino-8-deuteriooxy-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137193922
[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]phosphonic acid
CID 175301298
2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-nitro-1H-purin-6-one
CID 137176532
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-propoxy-1H-purin-6-one
CID 135768807
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-phenylethynyl)-1H-purin-6-one
CID 154717139
tert-butyl N-[[2-amino-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]methyl]carbamate
CID 170902245

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(4-methylphenyl)methyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(4-methylphenyl)methyl]-1H-purin-6-one (CID 155898499) is 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(4-methylphenyl)methyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(4-methylphenyl)methyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(4-methylphenyl)methyl]-1H-purin-6-one is Cc1ccc(Cc2nc3c(=O)[nH]c(N)nc3n2C2OC(CO)C(O)C2O)cc1.
What is the InChIKey of 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(4-methylphenyl)methyl]-1H-purin-6-one?
The InChIKey is DAGPZHVDLADYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O5/c1-8-2-4-9(5-3-8)6-11-20-12-15(21-18(19)22-16(12)27)23(11)17-14(26)13(25)10(7-24)28-17/h2-5,10,13-14,17,24-26H,6-7H2,1H3,(H3,19,21,22,27).
What are the key properties of 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(4-methylphenyl)methyl]-1H-purin-6-one?
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(4-methylphenyl)methyl]-1H-purin-6-one has a molecular weight of 387.40 g/mol, XLogP of -0.79, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(4-methylphenyl)methyl]-1H-purin-6-one is sourced from PubChem (CID 155898499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).