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

C23H32N6O5 — CID 59035914

IUPAC(2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-(methylamino)-2-[[(4-propan-2-yloxyphenyl)methylamino]methyl]purin-9-yl]oxolane-3,4-diol
SMILESCNc1nc(CNCc2ccc(OC(C)C)cc2)nc2c1ncn2[C@@H]1O[C@H](COC)[C@@H](O)[C@H]1O
InChIInChI=1S/C23H32N6O5/c1-13(2)33-15-7-5-14(6-8-15)9-25-10-17-27-21(24-3)18-22(28-17)29(12-26-18)23-20(31)19(30)16(34-23)11-32-4/h5-8,12-13,16,19-20,23,25,30-31H,9-11H2,1-4H3,(H,24,27,28)/t16-,19-,20-,23-/m1/s1
InChIKeyNXJHZYHEYUXQAO-UGTJMOTHSA-N
MW472.55 g/mol
LogP1.21
Rot. Bonds10

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

(2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-(methylamino)-2-[[(4-propan-2-yloxyphenyl)methylamino]methyl]purin-9-yl]oxolane-3,4-diol (PubChem CID 59035914) has the molecular formula C23H32N6O5 and a molecular weight of 472.55 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-(methylamino)-2-[[(4-propan-2-yloxyphenyl)methylamino]methyl]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-(methylamino)-2-[[(4-propan-2-yloxyphenyl)methylamino]methyl]purin-9-yl]oxolane-3,4-diol
PubChem CID59035914
Molecular FormulaC23H32N6O5
Molecular Weight472.55 g/mol
Exact Mass472.24
IUPAC Name(2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-(methylamino)-2-[[(4-propan-2-yloxyphenyl)methylamino]methyl]purin-9-yl]oxolane-3,4-diol
SMILESCNc1nc(CNCc2ccc(OC(C)C)cc2)nc2c1ncn2[C@@H]1O[C@H](COC)[C@@H](O)[C@H]1O
InChIInChI=1S/C23H32N6O5/c1-13(2)33-15-7-5-14(6-8-15)9-25-10-17-27-21(24-3)18-22(28-17)29(12-26-18)23-20(31)19(30)16(34-23)11-32-4/h5-8,12-13,16,19-20,23,25,30-31H,9-11H2,1-4H3,(H,24,27,28)/t16-,19-,20-,23-/m1/s1
InChIKeyNXJHZYHEYUXQAO-UGTJMOTHSA-N
XLogP1.21
TPSA135.81 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.55
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-(methylamino)-2-[[(4-propan-2-yloxyphenyl)methylamino]methyl]purin-9-yl]oxolane-3,4-diol with MolForge

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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-[2-[[[1-(benzylamino)piperidin-4-yl]amino]methyl]-6-(methylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
CID 59035889
(2R,3R,4S)-2-[2-(aminomethyl)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
CID 163947812
N-benzyl-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methanesulfonamide
CID 59975316
N-benzyl-1-[9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methanesulfonamide
CID 18348448
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-[2-[(cyclohexylamino)methyl]-6-(2-phenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
CID 18348463
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121398032
(2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol
CID 22986922
(2R,5R)-2-(2,6-diaminopurin-9-yl)-5-(methoxymethyl)oxolane-3,4-diol
CID 69050482
2-[6-(4-hydroxyanilino)-2-methylpurin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
CID 19599189
(2R,3R,4S,5R)-2-[2,6-bis(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121008398

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-(methylamino)-2-[[(4-propan-2-yloxyphenyl)methylamino]methyl]purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (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) is (2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-(methylamino)-2-[[(4-propan-2-yloxyphenyl)methylamino]methyl]purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-(methylamino)-2-[[(4-propan-2-yloxyphenyl)methylamino]methyl]purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-(methylamino)-2-[[(4-propan-2-yloxyphenyl)methylamino]methyl]purin-9-yl]oxolane-3,4-diol is CNc1nc(CNCc2ccc(OC(C)C)cc2)nc2c1ncn2[C@@H]1O[C@H](COC)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-(methylamino)-2-[[(4-propan-2-yloxyphenyl)methylamino]methyl]purin-9-yl]oxolane-3,4-diol?
The InChIKey is NXJHZYHEYUXQAO-UGTJMOTHSA-N. The full InChI is InChI=1S/C23H32N6O5/c1-13(2)33-15-7-5-14(6-8-15)9-25-10-17-27-21(24-3)18-22(28-17)29(12-26-18)23-20(31)19(30)16(34-23)11-32-4/h5-8,12-13,16,19-20,23,25,30-31H,9-11H2,1-4H3,(H,24,27,28)/t16-,19-,20-,23-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-(methylamino)-2-[[(4-propan-2-yloxyphenyl)methylamino]methyl]purin-9-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-(methylamino)-2-[[(4-propan-2-yloxyphenyl)methylamino]methyl]purin-9-yl]oxolane-3,4-diol has a molecular weight of 472.55 g/mol, XLogP of 1.21, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-(methylamino)-2-[[(4-propan-2-yloxyphenyl)methylamino]methyl]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 59035914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).