(2R,3R,4S,5R)-2-[2-(aminomethyl)-6-(methylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[2-[(cyclohexylamino)methyl]-6-(methylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol;N-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(methylamino)purin-2-yl]methyl]-2-phenylacetamide;(2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-(methylamino)-2-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]purin-9-yl]oxolane-3,4-diol

C74H111N25O17 — CID 157316411

IUPAC(2R,3R,4S,5R)-2-[2-(aminomethyl)-6-(methylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[2-[(cyclohexylamino)methyl]-6-(methylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol;N-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(methylamino)purin-2-yl]methyl]-2-phenylacetamide;(2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-(methylamino)-2-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]purin-9-yl]oxolane-3,4-diol
SMILESCNc1nc(CN)nc2c1ncn2[C@@H]1O[C@H](COC)[C@@H](O)[C@H]1O.CNc1nc(CNC(=O)Cc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COC)[C@@H](O)[C@H]1O.CNc1nc(CNC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](COC)[C@@H](O)[C@H]1O.CNc1nc(CNC2CCN(C(C)C)CC2)nc2c1ncn2[C@@H]1O[C@H](COC)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H35N7O4.C21H26N6O5.C19H30N6O4.C13H20N6O4/c1-12(2)27-7-5-13(6-8-27)23-9-15-25-19(22-3)16-20(26-15)28(11-24-16)21-18(30)17(29)14(32-21)10-31-4;1-22-19-16-20(27(11-24-16)21-18(30)17(29)13(32-21)10-31-2)26-14(25-19)9-23-15(28)8-12-6-4-3-5-7-12;1-20-17-14-18(24-13(23-17)8-21-11-6-4-3-5-7-11)25(10-22-14)19-16(27)15(26)12(29-19)9-28-2;1-15-11-8-12(18-7(3-14)17-11)19(5-16-8)13-10(21)9(20)6(23-13)4-22-2/h11-14,17-18,21,23,29-30H,5-10H2,1-4H3,(H,22,25,26);3-7,11,13,17-18,21,29-30H,8-10H2,1-2H3,(H,23,28)(H,22,25,26);10-12,15-16,19,21,26-27H,3-9H2,1-2H3,(H,20,23,24);5-6,9-10,13,20-21H,3-4,14H2,1-2H3,(H,15,17,18)/t14-,17-,18-,21-;13-,17-,18-,21-;12-,15-,16-,19-;6-,9-,10-,13-/m1111/s1
InChIKeyBDQJVBHKWWQTBQ-JFKCGYFLSA-N
MW1622.86 g/mol
LogP-0.76
Rot. Bonds28

About (2R,3R,4S,5R)-2-[2-(aminomethyl)-6-(methylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[2-[(cyclohexylamino)methyl]-6-(methylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol;N-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(methylamino)purin-2-yl]methyl]-2-phenylacetamide;(2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-(methylamino)-2-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]purin-9-yl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-[2-(aminomethyl)-6-(methylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[2-[(cyclohexylamino)methyl]-6-(methylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol;N-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(methylamino)purin-2-yl]methyl]-2-phenylacetamide;(2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-(methylamino)-2-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]purin-9-yl]oxolane-3,4-diol (PubChem CID 157316411) has the molecular formula C74H111N25O17 and a molecular weight of 1622.86 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[2-(aminomethyl)-6-(methylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[2-[(cyclohexylamino)methyl]-6-(methylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol;N-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(methylamino)purin-2-yl]methyl]-2-phenylacetamide;(2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-(methylamino)-2-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[2-(aminomethyl)-6-(methylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[2-[(cyclohexylamino)methyl]-6-(methylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol;N-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(methylamino)purin-2-yl]methyl]-2-phenylacetamide;(2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-(methylamino)-2-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]purin-9-yl]oxolane-3,4-diol
PubChem CID157316411
Molecular FormulaC74H111N25O17
Molecular Weight1622.86 g/mol
Exact Mass1621.86
IUPAC Name(2R,3R,4S,5R)-2-[2-(aminomethyl)-6-(methylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[2-[(cyclohexylamino)methyl]-6-(methylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol;N-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(methylamino)purin-2-yl]methyl]-2-phenylacetamide;(2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-(methylamino)-2-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]purin-9-yl]oxolane-3,4-diol
SMILESCNc1nc(CN)nc2c1ncn2[C@@H]1O[C@H](COC)[C@@H](O)[C@H]1O.CNc1nc(CNC(=O)Cc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COC)[C@@H](O)[C@H]1O.CNc1nc(CNC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](COC)[C@@H](O)[C@H]1O.CNc1nc(CNC2CCN(C(C)C)CC2)nc2c1ncn2[C@@H]1O[C@H](COC)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H35N7O4.C21H26N6O5.C19H30N6O4.C13H20N6O4/c1-12(2)27-7-5-13(6-8-27)23-9-15-25-19(22-3)16-20(26-15)28(11-24-16)21-18(30)17(29)14(32-21)10-31-4;1-22-19-16-20(27(11-24-16)21-18(30)17(29)13(32-21)10-31-2)26-14(25-19)9-23-15(28)8-12-6-4-3-5-7-12;1-20-17-14-18(24-13(23-17)8-21-11-6-4-3-5-7-11)25(10-22-14)19-16(27)15(26)12(29-19)9-28-2;1-15-11-8-12(18-7(3-14)17-11)19(5-16-8)13-10(21)9(20)6(23-13)4-22-2/h11-14,17-18,21,23,29-30H,5-10H2,1-4H3,(H,22,25,26);3-7,11,13,17-18,21,29-30H,8-10H2,1-2H3,(H,23,28)(H,22,25,26);10-12,15-16,19,21,26-27H,3-9H2,1-2H3,(H,20,23,24);5-6,9-10,13,20-21H,3-4,14H2,1-2H3,(H,15,17,18)/t14-,17-,18-,21-;13-,17-,18-,21-;12-,15-,16-,19-;6-,9-,10-,13-/m1111/s1
InChIKeyBDQJVBHKWWQTBQ-JFKCGYFLSA-N
XLogP-0.76
TPSA540.62 Ų
H-Bond Donors16
H-Bond Acceptors41
Rotatable Bonds28
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001622.86
LogP ≤ 5-0.76
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1041

Analyze (2R,3R,4S,5R)-2-[2-(aminomethyl)-6-(methylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[2-[(cyclohexylamino)methyl]-6-(methylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol;N-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(methylamino)purin-2-yl]methyl]-2-phenylacetamide;(2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-(methylamino)-2-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]purin-9-yl]oxolane-3,4-diol with MolForge

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Related Compounds

N-[2-[[2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethyl]octadecanamide
CID 46876505
N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide
CID 10552168
N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-5-phenylpentanamide
CID 10601274
N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-phenylbutanamide
CID 10672371
N-[(R)-5-(6-Cyclopentylamino-purin-9-yl)-4-hydroxy-2-hydroxymethyl-tetrahydro-furan-3-yl]-2-phenyl-acetamide
CID 44348514
N-(2-acetamidoethyl)-2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetamide
CID 46874356
2-[4-[[2-[4-[acetyl-[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-N-(2-aminoethyl)acetamide
CID 46875653
(2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide
CID 53348579
(2S)-2-amino-N-[[3-[3-[[[(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoyl]amino]methyl]phenyl]phenyl]methyl]-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanamide
CID 57393722
(2S)-2-amino-N-[[3-[[[(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoyl]amino]methyl]phenyl]methyl]-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanamide
CID 57393723
(2S)-2-amino-N-[[4-[[[(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoyl]amino]methyl]phenyl]methyl]-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanamide
CID 57400687
(2S)-2-amino-N-[[2-[2-[[[(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoyl]amino]methyl]phenyl]phenyl]methyl]-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanamide
CID 57402463

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[2-(aminomethyl)-6-(methylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[2-[(cyclohexylamino)methyl]-6-(methylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol;N-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(methylamino)purin-2-yl]methyl]-2-phenylacetamide;(2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-(methylamino)-2-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[2-(aminomethyl)-6-(methylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[2-[(cyclohexylamino)methyl]-6-(methylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol;N-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(methylamino)purin-2-yl]methyl]-2-phenylacetamide;(2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-(methylamino)-2-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]purin-9-yl]oxolane-3,4-diol (CID 157316411) is (2R,3R,4S,5R)-2-[2-(aminomethyl)-6-(methylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[2-[(cyclohexylamino)methyl]-6-(methylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol;N-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(methylamino)purin-2-yl]methyl]-2-phenylacetamide;(2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-(methylamino)-2-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[2-(aminomethyl)-6-(methylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[2-[(cyclohexylamino)methyl]-6-(methylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol;N-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(methylamino)purin-2-yl]methyl]-2-phenylacetamide;(2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-(methylamino)-2-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[2-(aminomethyl)-6-(methylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[2-[(cyclohexylamino)methyl]-6-(methylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol;N-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(methylamino)purin-2-yl]methyl]-2-phenylacetamide;(2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-(methylamino)-2-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]purin-9-yl]oxolane-3,4-diol is CNc1nc(CN)nc2c1ncn2[C@@H]1O[C@H](COC)[C@@H](O)[C@H]1O.CNc1nc(CNC(=O)Cc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COC)[C@@H](O)[C@H]1O.CNc1nc(CNC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](COC)[C@@H](O)[C@H]1O.CNc1nc(CNC2CCN(C(C)C)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-(aminomethyl)-6-(methylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[2-[(cyclohexylamino)methyl]-6-(methylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol;N-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(methylamino)purin-2-yl]methyl]-2-phenylacetamide;(2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-(methylamino)-2-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]purin-9-yl]oxolane-3,4-diol?
The InChIKey is BDQJVBHKWWQTBQ-JFKCGYFLSA-N. The full InChI is InChI=1S/C21H35N7O4.C21H26N6O5.C19H30N6O4.C13H20N6O4/c1-12(2)27-7-5-13(6-8-27)23-9-15-25-19(22-3)16-20(26-15)28(11-24-16)21-18(30)17(29)14(32-21)10-31-4;1-22-19-16-20(27(11-24-16)21-18(30)17(29)13(32-21)10-31-2)26-14(25-19)9-23-15(28)8-12-6-4-3-5-7-12;1-20-17-14-18(24-13(23-17)8-21-11-6-4-3-5-7-11)25(10-22-14)19-16(27)15(26)12(29-19)9-28-2;1-15-11-8-12(18-7(3-14)17-11)19(5-16-8)13-10(21)9(20)6(23-13)4-22-2/h11-14,17-18,21,23,29-30H,5-10H2,1-4H3,(H,22,25,26);3-7,11,13,17-18,21,29-30H,8-10H2,1-2H3,(H,23,28)(H,22,25,26);10-12,15-16,19,21,26-27H,3-9H2,1-2H3,(H,20,23,24);5-6,9-10,13,20-21H,3-4,14H2,1-2H3,(H,15,17,18)/t14-,17-,18-,21-;13-,17-,18-,21-;12-,15-,16-,19-;6-,9-,10-,13-/m1111/s1.
What are the key properties of (2R,3R,4S,5R)-2-[2-(aminomethyl)-6-(methylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[2-[(cyclohexylamino)methyl]-6-(methylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol;N-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(methylamino)purin-2-yl]methyl]-2-phenylacetamide;(2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-(methylamino)-2-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]purin-9-yl]oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[2-(aminomethyl)-6-(methylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[2-[(cyclohexylamino)methyl]-6-(methylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol;N-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(methylamino)purin-2-yl]methyl]-2-phenylacetamide;(2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-(methylamino)-2-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]purin-9-yl]oxolane-3,4-diol has a molecular weight of 1622.86 g/mol, XLogP of -0.76, 28 rotatable bonds, 16 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[2-(aminomethyl)-6-(methylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[2-[(cyclohexylamino)methyl]-6-(methylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol;N-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(methylamino)purin-2-yl]methyl]-2-phenylacetamide;(2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-(methylamino)-2-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 157316411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).