(2R,5R)-2-(methoxymethyl)-5-[2-methyl-6-(4-propan-2-yloxyanilino)purin-9-yl]oxolane-3,4-diol

C21H27N5O5 — CID 70120211

IUPAC(2R,5R)-2-(methoxymethyl)-5-[2-methyl-6-(4-propan-2-yloxyanilino)purin-9-yl]oxolane-3,4-diol
SMILESCOC[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OC(C)C)cc4)nc(C)nc32)C(O)C1O
InChIInChI=1S/C21H27N5O5/c1-11(2)30-14-7-5-13(6-8-14)25-19-16-20(24-12(3)23-19)26(10-22-16)21-18(28)17(27)15(31-21)9-29-4/h5-8,10-11,15,17-18,21,27-28H,9H2,1-4H3,(H,23,24,25)/t15-,17?,18?,21-/m1/s1
InChIKeyJQPZIZYNMDRQNF-BDROVNNXSA-N
MW429.48 g/mol
LogP1.93
Rot. Bonds7

About (2R,5R)-2-(methoxymethyl)-5-[2-methyl-6-(4-propan-2-yloxyanilino)purin-9-yl]oxolane-3,4-diol

(2R,5R)-2-(methoxymethyl)-5-[2-methyl-6-(4-propan-2-yloxyanilino)purin-9-yl]oxolane-3,4-diol (PubChem CID 70120211) has the molecular formula C21H27N5O5 and a molecular weight of 429.48 g/mol. Its IUPAC name is (2R,5R)-2-(methoxymethyl)-5-[2-methyl-6-(4-propan-2-yloxyanilino)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,5R)-2-(methoxymethyl)-5-[2-methyl-6-(4-propan-2-yloxyanilino)purin-9-yl]oxolane-3,4-diol
PubChem CID70120211
Molecular FormulaC21H27N5O5
Molecular Weight429.48 g/mol
Exact Mass429.20
IUPAC Name(2R,5R)-2-(methoxymethyl)-5-[2-methyl-6-(4-propan-2-yloxyanilino)purin-9-yl]oxolane-3,4-diol
SMILESCOC[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OC(C)C)cc4)nc(C)nc32)C(O)C1O
InChIInChI=1S/C21H27N5O5/c1-11(2)30-14-7-5-13(6-8-14)25-19-16-20(24-12(3)23-19)26(10-22-16)21-18(28)17(27)15(31-21)9-29-4/h5-8,10-11,15,17-18,21,27-28H,9H2,1-4H3,(H,23,24,25)/t15-,17?,18?,21-/m1/s1
InChIKeyJQPZIZYNMDRQNF-BDROVNNXSA-N
XLogP1.93
TPSA123.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[6-(4-hydroxyanilino)-2-methylpurin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
CID 19599189
(2R,3R,4S,5R)-2-[6-(3-fluoroanilino)-2-methylpurin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
CID 18396051
(2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-(methylamino)-2-[[(4-propan-2-yloxyphenyl)methylamino]methyl]purin-9-yl]oxolane-3,4-diol
CID 59035914
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpurine-6-carbonitrile
CID 134914511
(2R,3R,4S)-2-[2-(aminomethyl)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
CID 163947812
(2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol
CID 22986922
methyl 9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purine-2-carboxylate
CID 18348416
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenoxyanilino)purin-9-yl]oxolane-3,4-diol
CID 101388306
N-[[9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-1-phenylmethanesulfonamide
CID 18348457
2-[2-[(cyclohexylamino)methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
CID 18348451
N-[[9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-2-methylpropane-1-sulfonamide
CID 18348398
2-[6-(dimethylamino)-2-methylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 162889192

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-(methoxymethyl)-5-[2-methyl-6-(4-propan-2-yloxyanilino)purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,5R)-2-(methoxymethyl)-5-[2-methyl-6-(4-propan-2-yloxyanilino)purin-9-yl]oxolane-3,4-diol (CID 70120211) is (2R,5R)-2-(methoxymethyl)-5-[2-methyl-6-(4-propan-2-yloxyanilino)purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,5R)-2-(methoxymethyl)-5-[2-methyl-6-(4-propan-2-yloxyanilino)purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,5R)-2-(methoxymethyl)-5-[2-methyl-6-(4-propan-2-yloxyanilino)purin-9-yl]oxolane-3,4-diol is COC[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OC(C)C)cc4)nc(C)nc32)C(O)C1O.
What is the InChIKey of (2R,5R)-2-(methoxymethyl)-5-[2-methyl-6-(4-propan-2-yloxyanilino)purin-9-yl]oxolane-3,4-diol?
The InChIKey is JQPZIZYNMDRQNF-BDROVNNXSA-N. The full InChI is InChI=1S/C21H27N5O5/c1-11(2)30-14-7-5-13(6-8-14)25-19-16-20(24-12(3)23-19)26(10-22-16)21-18(28)17(27)15(31-21)9-29-4/h5-8,10-11,15,17-18,21,27-28H,9H2,1-4H3,(H,23,24,25)/t15-,17?,18?,21-/m1/s1.
What are the key properties of (2R,5R)-2-(methoxymethyl)-5-[2-methyl-6-(4-propan-2-yloxyanilino)purin-9-yl]oxolane-3,4-diol?
(2R,5R)-2-(methoxymethyl)-5-[2-methyl-6-(4-propan-2-yloxyanilino)purin-9-yl]oxolane-3,4-diol has a molecular weight of 429.48 g/mol, XLogP of 1.93, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-(methoxymethyl)-5-[2-methyl-6-(4-propan-2-yloxyanilino)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 70120211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).