(3R,4R,5R)-2-[2-amino-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(3R,5S)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)-3-methyloxolan-3-ol;(3R,4R,5R)-2-[2-amino-6-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3R,4R,5R)-5-(hydroxymethyl)-2-[6-methoxy-2-[(4-methylphenyl)methylamino]purin-9-yl]-3-methyloxolane-3,4-diol

C69H88N22O17 — CID 157149017

IUPAC(3R,4R,5R)-2-[2-amino-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(3R,5S)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)-3-methyloxolan-3-ol;(3R,4R,5R)-2-[2-amino-6-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3R,4R,5R)-5-(hydroxymethyl)-2-[6-methoxy-2-[(4-methylphenyl)methylamino]purin-9-yl]-3-methyloxolane-3,4-diol
SMILESCOc1nc(N)nc2c1ncn2C1O[C@H](CO)C[C@@]1(C)O.COc1nc(NCc2ccc(C)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)O.C[C@]1(O)C(n2cnc3c(NCCc4ccccc4)nc(N)nc32)O[C@H](CO)[C@H]1O.C[C@]1(O)C(n2cnc3c(NCc4ccccc4)nc(N)nc32)O[C@H](CO)[C@H]1O
InChIInChI=1S/C20H25N5O5.C19H24N6O4.C18H22N6O4.C12H17N5O4/c1-11-4-6-12(7-5-11)8-21-19-23-16-14(17(24-19)29-3)22-10-25(16)18-20(2,28)15(27)13(9-26)30-18;1-19(28)14(27)12(9-26)29-17(19)25-10-22-13-15(23-18(20)24-16(13)25)21-8-7-11-5-3-2-4-6-11;1-18(27)13(26)11(8-25)28-16(18)24-9-21-12-14(22-17(19)23-15(12)24)20-7-10-5-3-2-4-6-10;1-12(19)3-6(4-18)21-10(12)17-5-14-7-8(17)15-11(13)16-9(7)20-2/h4-7,10,13,15,18,26-28H,8-9H2,1-3H3,(H,21,23,24);2-6,10,12,14,17,26-28H,7-9H2,1H3,(H3,20,21,23,24);2-6,9,11,13,16,25-27H,7-8H2,1H3,(H3,19,20,22,23);5-6,10,18-19H,3-4H2,1-2H3,(H2,13,15,16)/t13-,15-,18-,20-;12-,14-,17?,19-;11-,13-,16?,18-;6-,10?,12+/m1110/s1
InChIKeyALAQBMSPXYYOGE-UPKYOJASSA-N
MW1497.60 g/mol
LogP0.29
Rot. Bonds20

About (3R,4R,5R)-2-[2-amino-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(3R,5S)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)-3-methyloxolan-3-ol;(3R,4R,5R)-2-[2-amino-6-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3R,4R,5R)-5-(hydroxymethyl)-2-[6-methoxy-2-[(4-methylphenyl)methylamino]purin-9-yl]-3-methyloxolane-3,4-diol

(3R,4R,5R)-2-[2-amino-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(3R,5S)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)-3-methyloxolan-3-ol;(3R,4R,5R)-2-[2-amino-6-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3R,4R,5R)-5-(hydroxymethyl)-2-[6-methoxy-2-[(4-methylphenyl)methylamino]purin-9-yl]-3-methyloxolane-3,4-diol (PubChem CID 157149017) has the molecular formula C69H88N22O17 and a molecular weight of 1497.60 g/mol. Its IUPAC name is (3R,4R,5R)-2-[2-amino-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(3R,5S)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)-3-methyloxolan-3-ol;(3R,4R,5R)-2-[2-amino-6-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3R,4R,5R)-5-(hydroxymethyl)-2-[6-methoxy-2-[(4-methylphenyl)methylamino]purin-9-yl]-3-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4R,5R)-2-[2-amino-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(3R,5S)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)-3-methyloxolan-3-ol;(3R,4R,5R)-2-[2-amino-6-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3R,4R,5R)-5-(hydroxymethyl)-2-[6-methoxy-2-[(4-methylphenyl)methylamino]purin-9-yl]-3-methyloxolane-3,4-diol
PubChem CID157149017
Molecular FormulaC69H88N22O17
Molecular Weight1497.60 g/mol
Exact Mass1496.67
IUPAC Name(3R,4R,5R)-2-[2-amino-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(3R,5S)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)-3-methyloxolan-3-ol;(3R,4R,5R)-2-[2-amino-6-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3R,4R,5R)-5-(hydroxymethyl)-2-[6-methoxy-2-[(4-methylphenyl)methylamino]purin-9-yl]-3-methyloxolane-3,4-diol
SMILESCOc1nc(N)nc2c1ncn2C1O[C@H](CO)C[C@@]1(C)O.COc1nc(NCc2ccc(C)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)O.C[C@]1(O)C(n2cnc3c(NCCc4ccccc4)nc(N)nc32)O[C@H](CO)[C@H]1O.C[C@]1(O)C(n2cnc3c(NCc4ccccc4)nc(N)nc32)O[C@H](CO)[C@H]1O
InChIInChI=1S/C20H25N5O5.C19H24N6O4.C18H22N6O4.C12H17N5O4/c1-11-4-6-12(7-5-11)8-21-19-23-16-14(17(24-19)29-3)22-10-25(16)18-20(2,28)15(27)13(9-26)30-18;1-19(28)14(27)12(9-26)29-17(19)25-10-22-13-15(23-18(20)24-16(13)25)21-8-7-11-5-3-2-4-6-11;1-18(27)13(26)11(8-25)28-16(18)24-9-21-12-14(22-17(19)23-15(12)24)20-7-10-5-3-2-4-6-10;1-12(19)3-6(4-18)21-10(12)17-5-14-7-8(17)15-11(13)16-9(7)20-2/h4-7,10,13,15,18,26-28H,8-9H2,1-3H3,(H,21,23,24);2-6,10,12,14,17,26-28H,7-9H2,1H3,(H3,20,21,23,24);2-6,9,11,13,16,25-27H,7-8H2,1H3,(H3,19,20,22,23);5-6,10,18-19H,3-4H2,1-2H3,(H2,13,15,16)/t13-,15-,18-,20-;12-,14-,17?,19-;11-,13-,16?,18-;6-,10?,12+/m1110/s1
InChIKeyALAQBMSPXYYOGE-UPKYOJASSA-N
XLogP0.29
TPSA566.46 Ų
H-Bond Donors17
H-Bond Acceptors39
Rotatable Bonds20
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001497.60
LogP ≤ 50.29
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1039

Analyze (3R,4R,5R)-2-[2-amino-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(3R,5S)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)-3-methyloxolan-3-ol;(3R,4R,5R)-2-[2-amino-6-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3R,4R,5R)-5-(hydroxymethyl)-2-[6-methoxy-2-[(4-methylphenyl)methylamino]purin-9-yl]-3-methyloxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-2-[2-amino-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(3R,5S)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)-3-methyloxolan-3-ol;(3R,4R,5R)-2-[2-amino-6-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3R,4R,5R)-5-(hydroxymethyl)-2-[6-methoxy-2-[(4-methylphenyl)methylamino]purin-9-yl]-3-methyloxolane-3,4-diol?
The IUPAC name of (3R,4R,5R)-2-[2-amino-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(3R,5S)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)-3-methyloxolan-3-ol;(3R,4R,5R)-2-[2-amino-6-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3R,4R,5R)-5-(hydroxymethyl)-2-[6-methoxy-2-[(4-methylphenyl)methylamino]purin-9-yl]-3-methyloxolane-3,4-diol (CID 157149017) is (3R,4R,5R)-2-[2-amino-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(3R,5S)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)-3-methyloxolan-3-ol;(3R,4R,5R)-2-[2-amino-6-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3R,4R,5R)-5-(hydroxymethyl)-2-[6-methoxy-2-[(4-methylphenyl)methylamino]purin-9-yl]-3-methyloxolane-3,4-diol.
What is the SMILES notation for (3R,4R,5R)-2-[2-amino-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(3R,5S)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)-3-methyloxolan-3-ol;(3R,4R,5R)-2-[2-amino-6-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3R,4R,5R)-5-(hydroxymethyl)-2-[6-methoxy-2-[(4-methylphenyl)methylamino]purin-9-yl]-3-methyloxolane-3,4-diol?
The canonical SMILES for (3R,4R,5R)-2-[2-amino-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(3R,5S)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)-3-methyloxolan-3-ol;(3R,4R,5R)-2-[2-amino-6-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3R,4R,5R)-5-(hydroxymethyl)-2-[6-methoxy-2-[(4-methylphenyl)methylamino]purin-9-yl]-3-methyloxolane-3,4-diol is COc1nc(N)nc2c1ncn2C1O[C@H](CO)C[C@@]1(C)O.COc1nc(NCc2ccc(C)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)O.C[C@]1(O)C(n2cnc3c(NCCc4ccccc4)nc(N)nc32)O[C@H](CO)[C@H]1O.C[C@]1(O)C(n2cnc3c(NCc4ccccc4)nc(N)nc32)O[C@H](CO)[C@H]1O.
What is the InChIKey of (3R,4R,5R)-2-[2-amino-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(3R,5S)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)-3-methyloxolan-3-ol;(3R,4R,5R)-2-[2-amino-6-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3R,4R,5R)-5-(hydroxymethyl)-2-[6-methoxy-2-[(4-methylphenyl)methylamino]purin-9-yl]-3-methyloxolane-3,4-diol?
The InChIKey is ALAQBMSPXYYOGE-UPKYOJASSA-N. The full InChI is InChI=1S/C20H25N5O5.C19H24N6O4.C18H22N6O4.C12H17N5O4/c1-11-4-6-12(7-5-11)8-21-19-23-16-14(17(24-19)29-3)22-10-25(16)18-20(2,28)15(27)13(9-26)30-18;1-19(28)14(27)12(9-26)29-17(19)25-10-22-13-15(23-18(20)24-16(13)25)21-8-7-11-5-3-2-4-6-11;1-18(27)13(26)11(8-25)28-16(18)24-9-21-12-14(22-17(19)23-15(12)24)20-7-10-5-3-2-4-6-10;1-12(19)3-6(4-18)21-10(12)17-5-14-7-8(17)15-11(13)16-9(7)20-2/h4-7,10,13,15,18,26-28H,8-9H2,1-3H3,(H,21,23,24);2-6,10,12,14,17,26-28H,7-9H2,1H3,(H3,20,21,23,24);2-6,9,11,13,16,25-27H,7-8H2,1H3,(H3,19,20,22,23);5-6,10,18-19H,3-4H2,1-2H3,(H2,13,15,16)/t13-,15-,18-,20-;12-,14-,17?,19-;11-,13-,16?,18-;6-,10?,12+/m1110/s1.
What are the key properties of (3R,4R,5R)-2-[2-amino-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(3R,5S)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)-3-methyloxolan-3-ol;(3R,4R,5R)-2-[2-amino-6-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3R,4R,5R)-5-(hydroxymethyl)-2-[6-methoxy-2-[(4-methylphenyl)methylamino]purin-9-yl]-3-methyloxolane-3,4-diol?
(3R,4R,5R)-2-[2-amino-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(3R,5S)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)-3-methyloxolan-3-ol;(3R,4R,5R)-2-[2-amino-6-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3R,4R,5R)-5-(hydroxymethyl)-2-[6-methoxy-2-[(4-methylphenyl)methylamino]purin-9-yl]-3-methyloxolane-3,4-diol has a molecular weight of 1497.60 g/mol, XLogP of 0.29, 20 rotatable bonds, 17 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-2-[2-amino-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(3R,5S)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)-3-methyloxolan-3-ol;(3R,4R,5R)-2-[2-amino-6-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3R,4R,5R)-5-(hydroxymethyl)-2-[6-methoxy-2-[(4-methylphenyl)methylamino]purin-9-yl]-3-methyloxolane-3,4-diol is sourced from PubChem (CID 157149017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).