(2R,3R,4S,5R)-2-[2-[[[1-(benzylamino)piperidin-4-yl]amino]methyl]-6-(methylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol

C25H36N8O4 — CID 59035889

IUPAC(2R,3R,4S,5R)-2-[2-[[[1-(benzylamino)piperidin-4-yl]amino]methyl]-6-(methylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
SMILESCNc1nc(CNC2CCN(NCc3ccccc3)CC2)nc2c1ncn2[C@@H]1O[C@H](COC)[C@@H](O)[C@H]1O
InChIInChI=1S/C25H36N8O4/c1-26-23-20-24(33(15-28-20)25-22(35)21(34)18(37-25)14-36-2)31-19(30-23)13-27-17-8-10-32(11-9-17)29-12-16-6-4-3-5-7-16/h3-7,15,17-18,21-22,25,27,29,34-35H,8-14H2,1-2H3,(H,26,30,31)/t18-,21-,22-,25-/m1/s1
InChIKeyBKLYGHSVYHTXQW-PXOHRUDZSA-N
MW512.62 g/mol
LogP0.39
Rot. Bonds10

About (2R,3R,4S,5R)-2-[2-[[[1-(benzylamino)piperidin-4-yl]amino]methyl]-6-(methylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[2-[[[1-(benzylamino)piperidin-4-yl]amino]methyl]-6-(methylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol (PubChem CID 59035889) has the molecular formula C25H36N8O4 and a molecular weight of 512.62 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[2-[[[1-(benzylamino)piperidin-4-yl]amino]methyl]-6-(methylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[2-[[[1-(benzylamino)piperidin-4-yl]amino]methyl]-6-(methylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
PubChem CID59035889
Molecular FormulaC25H36N8O4
Molecular Weight512.62 g/mol
Exact Mass512.29
IUPAC Name(2R,3R,4S,5R)-2-[2-[[[1-(benzylamino)piperidin-4-yl]amino]methyl]-6-(methylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
SMILESCNc1nc(CNC2CCN(NCc3ccccc3)CC2)nc2c1ncn2[C@@H]1O[C@H](COC)[C@@H](O)[C@H]1O
InChIInChI=1S/C25H36N8O4/c1-26-23-20-24(33(15-28-20)25-22(35)21(34)18(37-25)14-36-2)31-19(30-23)13-27-17-8-10-32(11-9-17)29-12-16-6-4-3-5-7-16/h3-7,15,17-18,21-22,25,27,29,34-35H,8-14H2,1-2H3,(H,26,30,31)/t18-,21-,22-,25-/m1/s1
InChIKeyBKLYGHSVYHTXQW-PXOHRUDZSA-N
XLogP0.39
TPSA141.85 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.62
LogP ≤ 50.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze (2R,3R,4S,5R)-2-[2-[[[1-(benzylamino)piperidin-4-yl]amino]methyl]-6-(methylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

2-[2-[(cyclohexylamino)methyl]-6-(2-phenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
CID 18348463
2-[2-[(cyclohexylamino)methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
CID 18348451
(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
N-[[9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-1-phenylmethanesulfonamide
CID 18348457
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
(2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol
CID 22986922
[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl carbamimidothioate
CID 70186998
methyl 9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purine-2-carboxylate
CID 18348416
(2R,5R)-2-(2,6-diaminopurin-9-yl)-5-(methoxymethyl)oxolane-3,4-diol
CID 69050482
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-ethylpurin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 164562598

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[2-[[[1-(benzylamino)piperidin-4-yl]amino]methyl]-6-(methylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol?
The IUPAC name of (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) is (2R,3R,4S,5R)-2-[2-[[[1-(benzylamino)piperidin-4-yl]amino]methyl]-6-(methylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[2-[[[1-(benzylamino)piperidin-4-yl]amino]methyl]-6-(methylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[2-[[[1-(benzylamino)piperidin-4-yl]amino]methyl]-6-(methylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol is CNc1nc(CNC2CCN(NCc3ccccc3)CC2)nc2c1ncn2[C@@H]1O[C@H](COC)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[2-[[[1-(benzylamino)piperidin-4-yl]amino]methyl]-6-(methylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol?
The InChIKey is BKLYGHSVYHTXQW-PXOHRUDZSA-N. The full InChI is InChI=1S/C25H36N8O4/c1-26-23-20-24(33(15-28-20)25-22(35)21(34)18(37-25)14-36-2)31-19(30-23)13-27-17-8-10-32(11-9-17)29-12-16-6-4-3-5-7-16/h3-7,15,17-18,21-22,25,27,29,34-35H,8-14H2,1-2H3,(H,26,30,31)/t18-,21-,22-,25-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[2-[[[1-(benzylamino)piperidin-4-yl]amino]methyl]-6-(methylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[2-[[[1-(benzylamino)piperidin-4-yl]amino]methyl]-6-(methylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol has a molecular weight of 512.62 g/mol, XLogP of 0.39, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[2-[[[1-(benzylamino)piperidin-4-yl]amino]methyl]-6-(methylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 59035889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).