(2R,3S,5R)-2-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-naphthalen-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-naphthalen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C141H148N32O35 — CID 159355378

IUPAC(2R,3S,5R)-2-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-naphthalen-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-naphthalen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCOc1ccc(-c2cn([C@@H]3O[C@H](CO)C(O)[C@@H]3O)c3ncnc(N)c23)cc1.Cc1ccc(-c2cn([C@@H]3O[C@H](CO)C(O)[C@@H]3O)c3ncnc(N)c23)cc1.Nc1ncnc2c1c(-c1ccc3ccccc3c1)cn2[C@@H]1O[C@H](CO)C(O)[C@@H]1O.Nc1ncnc2c1c(-c1cccc3ccccc13)cn2[C@@H]1O[C@H](CO)C(O)[C@@H]1O.Nc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](CO)C(O)[C@@H]1O.Nc1ncnc2c1c(-c1ccco1)cn2[C@@H]1O[C@H](CO)C(O)[C@@H]1O.Nc1ncnc2c1c(-c1ccoc1)cn2[C@@H]1O[C@H](CO)C(O)[C@@H]1O.Nc1ncnc2c1c(C1=CC=CC1)cn2[C@@H]1O[C@H](CO)C(O)[C@@H]1O
InChIInChI=1S/2C21H20N4O4.C18H20N4O5.C18H20N4O4.C17H18N4O4.C16H18N4O4.2C15H16N4O5/c22-19-16-14(13-7-3-5-11-4-1-2-6-12(11)13)8-25(20(16)24-10-23-19)21-18(28)17(27)15(9-26)29-21;22-19-16-14(13-6-5-11-3-1-2-4-12(11)7-13)8-25(20(16)24-10-23-19)21-18(28)17(27)15(9-26)29-21;1-26-10-4-2-9(3-5-10)11-6-22(17-13(11)16(19)20-8-21-17)18-15(25)14(24)12(7-23)27-18;1-9-2-4-10(5-3-9)11-6-22(17-13(11)16(19)20-8-21-17)18-15(25)14(24)12(7-23)26-18;18-15-12-10(9-4-2-1-3-5-9)6-21(16(12)20-8-19-15)17-14(24)13(23)11(7-22)25-17;17-14-11-9(8-3-1-2-4-8)5-20(15(11)19-7-18-14)16-13(23)12(22)10(6-21)24-16;16-13-10-8(7-1-2-23-5-7)3-19(14(10)18-6-17-13)15-12(22)11(21)9(4-20)24-15;16-13-10-7(8-2-1-3-23-8)4-19(14(10)18-6-17-13)15-12(22)11(21)9(5-20)24-15/h2*1-8,10,15,17-18,21,26-28H,9H2,(H2,22,23,24);2-6,8,12,14-15,18,23-25H,7H2,1H3,(H2,19,20,21);2-6,8,12,14-15,18,23-25H,7H2,1H3,(H2,19,20,21);1-6,8,11,13-14,17,22-24H,7H2,(H2,18,19,20);1-3,5,7,10,12-13,16,21-23H,4,6H2,(H2,17,18,19);1-3,5-6,9,11-12,15,20-22H,4H2,(H2,16,17,18);1-4,6,9,11-12,15,20-22H,5H2,(H2,16,17,18)/t2*15-,17?,18+,21-;2*12-,14?,15+,18-;11-,13?,14+,17-;10-,12?,13+,16-;2*9-,11?,12+,15-/m11111111/s1
InChIKeyLHVXEAWFRQTNPC-AQNGKNOMSA-N
MW2850.92 g/mol
LogP3.82
Rot. Bonds25

About (2R,3S,5R)-2-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-naphthalen-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-naphthalen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3S,5R)-2-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-naphthalen-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-naphthalen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 159355378) has the molecular formula C141H148N32O35 and a molecular weight of 2850.92 g/mol. Its IUPAC name is (2R,3S,5R)-2-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-naphthalen-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-naphthalen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,5R)-2-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-naphthalen-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-naphthalen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID159355378
Molecular FormulaC141H148N32O35
Molecular Weight2850.92 g/mol
Exact Mass2849.08
IUPAC Name(2R,3S,5R)-2-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-naphthalen-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-naphthalen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCOc1ccc(-c2cn([C@@H]3O[C@H](CO)C(O)[C@@H]3O)c3ncnc(N)c23)cc1.Cc1ccc(-c2cn([C@@H]3O[C@H](CO)C(O)[C@@H]3O)c3ncnc(N)c23)cc1.Nc1ncnc2c1c(-c1ccc3ccccc3c1)cn2[C@@H]1O[C@H](CO)C(O)[C@@H]1O.Nc1ncnc2c1c(-c1cccc3ccccc13)cn2[C@@H]1O[C@H](CO)C(O)[C@@H]1O.Nc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](CO)C(O)[C@@H]1O.Nc1ncnc2c1c(-c1ccco1)cn2[C@@H]1O[C@H](CO)C(O)[C@@H]1O.Nc1ncnc2c1c(-c1ccoc1)cn2[C@@H]1O[C@H](CO)C(O)[C@@H]1O.Nc1ncnc2c1c(C1=CC=CC1)cn2[C@@H]1O[C@H](CO)C(O)[C@@H]1O
InChIInChI=1S/2C21H20N4O4.C18H20N4O5.C18H20N4O4.C17H18N4O4.C16H18N4O4.2C15H16N4O5/c22-19-16-14(13-7-3-5-11-4-1-2-6-12(11)13)8-25(20(16)24-10-23-19)21-18(28)17(27)15(9-26)29-21;22-19-16-14(13-6-5-11-3-1-2-4-12(11)7-13)8-25(20(16)24-10-23-19)21-18(28)17(27)15(9-26)29-21;1-26-10-4-2-9(3-5-10)11-6-22(17-13(11)16(19)20-8-21-17)18-15(25)14(24)12(7-23)27-18;1-9-2-4-10(5-3-9)11-6-22(17-13(11)16(19)20-8-21-17)18-15(25)14(24)12(7-23)26-18;18-15-12-10(9-4-2-1-3-5-9)6-21(16(12)20-8-19-15)17-14(24)13(23)11(7-22)25-17;17-14-11-9(8-3-1-2-4-8)5-20(15(11)19-7-18-14)16-13(23)12(22)10(6-21)24-16;16-13-10-8(7-1-2-23-5-7)3-19(14(10)18-6-17-13)15-12(22)11(21)9(4-20)24-15;16-13-10-7(8-2-1-3-23-8)4-19(14(10)18-6-17-13)15-12(22)11(21)9(5-20)24-15/h2*1-8,10,15,17-18,21,26-28H,9H2,(H2,22,23,24);2-6,8,12,14-15,18,23-25H,7H2,1H3,(H2,19,20,21);2-6,8,12,14-15,18,23-25H,7H2,1H3,(H2,19,20,21);1-6,8,11,13-14,17,22-24H,7H2,(H2,18,19,20);1-3,5,7,10,12-13,16,21-23H,4,6H2,(H2,17,18,19);1-3,5-6,9,11-12,15,20-22H,4H2,(H2,16,17,18);1-4,6,9,11-12,15,20-22H,5H2,(H2,16,17,18)/t2*15-,17?,18+,21-;2*12-,14?,15+,18-;11-,13?,14+,17-;10-,12?,13+,16-;2*9-,11?,12+,15-/m11111111/s1
InChIKeyLHVXEAWFRQTNPC-AQNGKNOMSA-N
XLogP3.82
TPSA1048.71 Ų
H-Bond Donors32
H-Bond Acceptors67
Rotatable Bonds25
Heavy Atoms208
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002850.92
LogP ≤ 53.82
H-Bond Donors ≤ 532
H-Bond Acceptors ≤ 1067

Analyze (2R,3S,5R)-2-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-naphthalen-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-naphthalen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-naphthalen-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-naphthalen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,5R)-2-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-naphthalen-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-naphthalen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 159355378) is (2R,3S,5R)-2-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-naphthalen-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-naphthalen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,5R)-2-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-naphthalen-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-naphthalen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,5R)-2-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-naphthalen-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-naphthalen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol is COc1ccc(-c2cn([C@@H]3O[C@H](CO)C(O)[C@@H]3O)c3ncnc(N)c23)cc1.Cc1ccc(-c2cn([C@@H]3O[C@H](CO)C(O)[C@@H]3O)c3ncnc(N)c23)cc1.Nc1ncnc2c1c(-c1ccc3ccccc3c1)cn2[C@@H]1O[C@H](CO)C(O)[C@@H]1O.Nc1ncnc2c1c(-c1cccc3ccccc13)cn2[C@@H]1O[C@H](CO)C(O)[C@@H]1O.Nc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](CO)C(O)[C@@H]1O.Nc1ncnc2c1c(-c1ccco1)cn2[C@@H]1O[C@H](CO)C(O)[C@@H]1O.Nc1ncnc2c1c(-c1ccoc1)cn2[C@@H]1O[C@H](CO)C(O)[C@@H]1O.Nc1ncnc2c1c(C1=CC=CC1)cn2[C@@H]1O[C@H](CO)C(O)[C@@H]1O.
What is the InChIKey of (2R,3S,5R)-2-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-naphthalen-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-naphthalen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is LHVXEAWFRQTNPC-AQNGKNOMSA-N. The full InChI is InChI=1S/2C21H20N4O4.C18H20N4O5.C18H20N4O4.C17H18N4O4.C16H18N4O4.2C15H16N4O5/c22-19-16-14(13-7-3-5-11-4-1-2-6-12(11)13)8-25(20(16)24-10-23-19)21-18(28)17(27)15(9-26)29-21;22-19-16-14(13-6-5-11-3-1-2-4-12(11)7-13)8-25(20(16)24-10-23-19)21-18(28)17(27)15(9-26)29-21;1-26-10-4-2-9(3-5-10)11-6-22(17-13(11)16(19)20-8-21-17)18-15(25)14(24)12(7-23)27-18;1-9-2-4-10(5-3-9)11-6-22(17-13(11)16(19)20-8-21-17)18-15(25)14(24)12(7-23)26-18;18-15-12-10(9-4-2-1-3-5-9)6-21(16(12)20-8-19-15)17-14(24)13(23)11(7-22)25-17;17-14-11-9(8-3-1-2-4-8)5-20(15(11)19-7-18-14)16-13(23)12(22)10(6-21)24-16;16-13-10-8(7-1-2-23-5-7)3-19(14(10)18-6-17-13)15-12(22)11(21)9(4-20)24-15;16-13-10-7(8-2-1-3-23-8)4-19(14(10)18-6-17-13)15-12(22)11(21)9(5-20)24-15/h2*1-8,10,15,17-18,21,26-28H,9H2,(H2,22,23,24);2-6,8,12,14-15,18,23-25H,7H2,1H3,(H2,19,20,21);2-6,8,12,14-15,18,23-25H,7H2,1H3,(H2,19,20,21);1-6,8,11,13-14,17,22-24H,7H2,(H2,18,19,20);1-3,5,7,10,12-13,16,21-23H,4,6H2,(H2,17,18,19);1-3,5-6,9,11-12,15,20-22H,4H2,(H2,16,17,18);1-4,6,9,11-12,15,20-22H,5H2,(H2,16,17,18)/t2*15-,17?,18+,21-;2*12-,14?,15+,18-;11-,13?,14+,17-;10-,12?,13+,16-;2*9-,11?,12+,15-/m11111111/s1.
What are the key properties of (2R,3S,5R)-2-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-naphthalen-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-naphthalen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3S,5R)-2-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-naphthalen-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-naphthalen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 2850.92 g/mol, XLogP of 3.82, 25 rotatable bonds, 32 hydrogen bond donors, and 67 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-2-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-[4-amino-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-naphthalen-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-naphthalen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 159355378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).