2-[6-(4-hydroxyanilino)-2-methylpurin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol

C18H21N5O5 — CID 19599189

IUPAC2-[6-(4-hydroxyanilino)-2-methylpurin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
SMILESCOCC1OC(n2cnc3c(Nc4ccc(O)cc4)nc(C)nc32)C(O)C1O
InChIInChI=1S/C18H21N5O5/c1-9-20-16(22-10-3-5-11(24)6-4-10)13-17(21-9)23(8-19-13)18-15(26)14(25)12(28-18)7-27-2/h3-6,8,12,14-15,18,24-26H,7H2,1-2H3,(H,20,21,22)
InChIKeyCXKQIIBWENIIMP-UHFFFAOYSA-N
MW387.40 g/mol
LogP0.85
Rot. Bonds5

About 2-[6-(4-hydroxyanilino)-2-methylpurin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol

2-[6-(4-hydroxyanilino)-2-methylpurin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol (PubChem CID 19599189) has the molecular formula C18H21N5O5 and a molecular weight of 387.40 g/mol. Its IUPAC name is 2-[6-(4-hydroxyanilino)-2-methylpurin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name2-[6-(4-hydroxyanilino)-2-methylpurin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
PubChem CID19599189
Molecular FormulaC18H21N5O5
Molecular Weight387.40 g/mol
Exact Mass387.15
IUPAC Name2-[6-(4-hydroxyanilino)-2-methylpurin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
SMILESCOCC1OC(n2cnc3c(Nc4ccc(O)cc4)nc(C)nc32)C(O)C1O
InChIInChI=1S/C18H21N5O5/c1-9-20-16(22-10-3-5-11(24)6-4-10)13-17(21-9)23(8-19-13)18-15(26)14(25)12(28-18)7-27-2/h3-6,8,12,14-15,18,24-26H,7H2,1-2H3,(H,20,21,22)
InChIKeyCXKQIIBWENIIMP-UHFFFAOYSA-N
XLogP0.85
TPSA134.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2R,5R)-2-(methoxymethyl)-5-[2-methyl-6-(4-propan-2-yloxyanilino)purin-9-yl]oxolane-3,4-diol
CID 70120211
(2R,3R,4S,5R)-2-[6-(3-fluoroanilino)-2-methylpurin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
CID 18396051
(2R,3R,4S,5R)-2-[6-(4-hydroxyanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 141300338
(2R,5R)-2-(2,6-diaminopurin-9-yl)-5-(methoxymethyl)oxolane-3,4-diol
CID 69050482
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpurine-6-carbonitrile
CID 134914511
(2R,3R,4S,5R)-2-(2-amino-6-methylsulfanylpurin-9-yl)-5-(methoxymethyl)oxolane-3,4-diol
CID 11674273
(2R,3R,4S)-2-[2-(aminomethyl)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
CID 163947812
(2R,3R,4S,5R)-2-[6-[(4-hydroxycyclohexyl)amino]-2-methylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 54439971
methyl 9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purine-2-carboxylate
CID 18348416
[(2R,3R,4R,5R)-3,4-dimethoxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methanol
CID 54303216
(2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol
CID 22986922
2-[6-(dimethylamino)-2-methylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 162889192

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-hydroxyanilino)-2-methylpurin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol?
The IUPAC name of 2-[6-(4-hydroxyanilino)-2-methylpurin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol (CID 19599189) is 2-[6-(4-hydroxyanilino)-2-methylpurin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol.
What is the SMILES notation for 2-[6-(4-hydroxyanilino)-2-methylpurin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol?
The canonical SMILES for 2-[6-(4-hydroxyanilino)-2-methylpurin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol is COCC1OC(n2cnc3c(Nc4ccc(O)cc4)nc(C)nc32)C(O)C1O.
What is the InChIKey of 2-[6-(4-hydroxyanilino)-2-methylpurin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol?
The InChIKey is CXKQIIBWENIIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O5/c1-9-20-16(22-10-3-5-11(24)6-4-10)13-17(21-9)23(8-19-13)18-15(26)14(25)12(28-18)7-27-2/h3-6,8,12,14-15,18,24-26H,7H2,1-2H3,(H,20,21,22).
What are the key properties of 2-[6-(4-hydroxyanilino)-2-methylpurin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol?
2-[6-(4-hydroxyanilino)-2-methylpurin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol has a molecular weight of 387.40 g/mol, XLogP of 0.85, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-hydroxyanilino)-2-methylpurin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 19599189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).