(2R,3R,4R,5R)-2-(aminomethyl)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;1-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;(2R,3R,4S,5R)-2-(4-amino-2-methylidenepyrimidin-1-yl)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;9-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one;9-[(2R,3R,4R,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-2-(2-methylidene-4-oxopyrimidin-1-yl)oxolane-2-carbonitrile

C83H106ClF6N27O28 — CID 161110599

IUPAC(2R,3R,4R,5R)-2-(aminomethyl)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;1-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;(2R,3R,4S,5R)-2-(4-amino-2-methylidenepyrimidin-1-yl)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;9-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one;9-[(2R,3R,4R,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-2-(2-methylidene-4-oxopyrimidin-1-yl)oxolane-2-carbonitrile
SMILESC#C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(C)nc21.C=C1N=C(N)C=CN1[C@@H]1O[C@](CN)(CO)[C@@H](O)[C@H]1F.C=C1N=C(N)C=CN1[C@]1(C#N)O[C@@](CO)(CF)[C@@H](O)[C@H]1O.C=C1NC(=O)C=CN1[C@@H]1O[C@](CN)(CO)[C@@H](O)[C@H]1F.C=C1NC(=O)C=CN1[C@]1(C#N)O[C@@](CO)(CF)[C@@H](O)[C@H]1O.Cc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@@]2(C)Cl)c(=O)[nH]1.Cc1nc2c(ncn2[C@@H]2O[C@](CN)(CO)[C@@H](O)[C@H]2F)c(=O)[nH]1
InChIInChI=1S/C13H13FN4O4.C12H15ClN4O4.C12H16FN5O4.C12H15FN4O4.C12H14FN3O5.C11H17FN4O3.C11H16FN3O4/c1-3-13(14)9(20)7(4-19)22-12(13)18-5-15-8-10(18)16-6(2)17-11(8)21;1-5-15-9-7(10(20)16-5)14-4-17(9)11-12(2,13)8(19)6(3-18)21-11;1-5-16-9-7(10(21)17-5)15-4-18(9)11-6(13)8(20)12(2-14,3-19)22-11;1-7-16-8(15)2-3-17(7)12(5-14)10(20)9(19)11(4-13,6-18)21-12;1-7-15-8(18)2-3-16(7)12(5-14)10(20)9(19)11(4-13,6-17)21-12;1-6-15-7(14)2-3-16(6)10-8(12)9(18)11(4-13,5-17)19-10;1-6-14-7(17)2-3-15(6)10-8(12)9(18)11(4-13,5-16)19-10/h1,5,7,9,12,19-20H,4H2,2H3,(H,16,17,21);4,6,8,11,18-19H,3H2,1-2H3,(H,15,16,20);4,6,8,11,19-20H,2-3,14H2,1H3,(H,16,17,21);2-3,9-10,18-20H,1,4,6H2,(H2,15,16);2-3,9-10,17,19-20H,1,4,6H2,(H,15,18);2-3,8-10,17-18H,1,4-5,13H2,(H2,14,15);2-3,8-10,16,18H,1,4-5,13H2,(H,14,17)/t7-,9-,12-,13-;6-,8-,11-,12-;6-,8+,11-,12-;2*9-,10+,11+,12+;2*8-,9+,10-,11-/m1110011/s1
InChIKeyUJQHZLUTDNFIKA-GKXZXNAVSA-N
MW2079.36 g/mol
LogP-10.03
Rot. Bonds19

About (2R,3R,4R,5R)-2-(aminomethyl)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;1-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;(2R,3R,4S,5R)-2-(4-amino-2-methylidenepyrimidin-1-yl)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;9-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one;9-[(2R,3R,4R,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-2-(2-methylidene-4-oxopyrimidin-1-yl)oxolane-2-carbonitrile

(2R,3R,4R,5R)-2-(aminomethyl)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;1-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;(2R,3R,4S,5R)-2-(4-amino-2-methylidenepyrimidin-1-yl)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;9-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one;9-[(2R,3R,4R,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-2-(2-methylidene-4-oxopyrimidin-1-yl)oxolane-2-carbonitrile (PubChem CID 161110599) has the molecular formula C83H106ClF6N27O28 and a molecular weight of 2079.36 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-(aminomethyl)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;1-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;(2R,3R,4S,5R)-2-(4-amino-2-methylidenepyrimidin-1-yl)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;9-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one;9-[(2R,3R,4R,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-2-(2-methylidene-4-oxopyrimidin-1-yl)oxolane-2-carbonitrile.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2-(aminomethyl)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;1-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;(2R,3R,4S,5R)-2-(4-amino-2-methylidenepyrimidin-1-yl)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;9-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one;9-[(2R,3R,4R,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-2-(2-methylidene-4-oxopyrimidin-1-yl)oxolane-2-carbonitrile
PubChem CID161110599
Molecular FormulaC83H106ClF6N27O28
Molecular Weight2079.36 g/mol
Exact Mass2077.73
IUPAC Name(2R,3R,4R,5R)-2-(aminomethyl)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;1-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;(2R,3R,4S,5R)-2-(4-amino-2-methylidenepyrimidin-1-yl)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;9-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one;9-[(2R,3R,4R,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-2-(2-methylidene-4-oxopyrimidin-1-yl)oxolane-2-carbonitrile
SMILESC#C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(C)nc21.C=C1N=C(N)C=CN1[C@@H]1O[C@](CN)(CO)[C@@H](O)[C@H]1F.C=C1N=C(N)C=CN1[C@]1(C#N)O[C@@](CO)(CF)[C@@H](O)[C@H]1O.C=C1NC(=O)C=CN1[C@@H]1O[C@](CN)(CO)[C@@H](O)[C@H]1F.C=C1NC(=O)C=CN1[C@]1(C#N)O[C@@](CO)(CF)[C@@H](O)[C@H]1O.Cc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@@]2(C)Cl)c(=O)[nH]1.Cc1nc2c(ncn2[C@@H]2O[C@](CN)(CO)[C@@H](O)[C@H]2F)c(=O)[nH]1
InChIInChI=1S/C13H13FN4O4.C12H15ClN4O4.C12H16FN5O4.C12H15FN4O4.C12H14FN3O5.C11H17FN4O3.C11H16FN3O4/c1-3-13(14)9(20)7(4-19)22-12(13)18-5-15-8-10(18)16-6(2)17-11(8)21;1-5-15-9-7(10(20)16-5)14-4-17(9)11-12(2,13)8(19)6(3-18)21-11;1-5-16-9-7(10(21)17-5)15-4-18(9)11-6(13)8(20)12(2-14,3-19)22-11;1-7-16-8(15)2-3-17(7)12(5-14)10(20)9(19)11(4-13,6-18)21-12;1-7-15-8(18)2-3-16(7)12(5-14)10(20)9(19)11(4-13,6-17)21-12;1-6-15-7(14)2-3-16(6)10-8(12)9(18)11(4-13,5-17)19-10;1-6-14-7(17)2-3-15(6)10-8(12)9(18)11(4-13,5-16)19-10/h1,5,7,9,12,19-20H,4H2,2H3,(H,16,17,21);4,6,8,11,18-19H,3H2,1-2H3,(H,15,16,20);4,6,8,11,19-20H,2-3,14H2,1H3,(H,16,17,21);2-3,9-10,18-20H,1,4,6H2,(H2,15,16);2-3,9-10,17,19-20H,1,4,6H2,(H,15,18);2-3,8-10,17-18H,1,4-5,13H2,(H2,14,15);2-3,8-10,16,18H,1,4-5,13H2,(H,14,17)/t7-,9-,12-,13-;6-,8-,11-,12-;6-,8+,11-,12-;2*9-,10+,11+,12+;2*8-,9+,10-,11-/m1110011/s1
InChIKeyUJQHZLUTDNFIKA-GKXZXNAVSA-N
XLogP-10.03
TPSA852.56 Ų
H-Bond Donors26
H-Bond Acceptors50
Rotatable Bonds19
Heavy Atoms145
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002079.36
LogP ≤ 5-10.03
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2R,3R,4R,5R)-2-(aminomethyl)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;1-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;(2R,3R,4S,5R)-2-(4-amino-2-methylidenepyrimidin-1-yl)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;9-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one;9-[(2R,3R,4R,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-2-(2-methylidene-4-oxopyrimidin-1-yl)oxolane-2-carbonitrile with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2-(aminomethyl)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;1-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;(2R,3R,4S,5R)-2-(4-amino-2-methylidenepyrimidin-1-yl)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;9-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one;9-[(2R,3R,4R,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-2-(2-methylidene-4-oxopyrimidin-1-yl)oxolane-2-carbonitrile?
The IUPAC name of (2R,3R,4R,5R)-2-(aminomethyl)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;1-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;(2R,3R,4S,5R)-2-(4-amino-2-methylidenepyrimidin-1-yl)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;9-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one;9-[(2R,3R,4R,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-2-(2-methylidene-4-oxopyrimidin-1-yl)oxolane-2-carbonitrile (CID 161110599) is (2R,3R,4R,5R)-2-(aminomethyl)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;1-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;(2R,3R,4S,5R)-2-(4-amino-2-methylidenepyrimidin-1-yl)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;9-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one;9-[(2R,3R,4R,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-2-(2-methylidene-4-oxopyrimidin-1-yl)oxolane-2-carbonitrile.
What is the SMILES notation for (2R,3R,4R,5R)-2-(aminomethyl)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;1-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;(2R,3R,4S,5R)-2-(4-amino-2-methylidenepyrimidin-1-yl)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;9-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one;9-[(2R,3R,4R,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-2-(2-methylidene-4-oxopyrimidin-1-yl)oxolane-2-carbonitrile?
The canonical SMILES for (2R,3R,4R,5R)-2-(aminomethyl)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;1-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;(2R,3R,4S,5R)-2-(4-amino-2-methylidenepyrimidin-1-yl)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;9-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one;9-[(2R,3R,4R,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-2-(2-methylidene-4-oxopyrimidin-1-yl)oxolane-2-carbonitrile is C#C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(C)nc21.C=C1N=C(N)C=CN1[C@@H]1O[C@](CN)(CO)[C@@H](O)[C@H]1F.C=C1N=C(N)C=CN1[C@]1(C#N)O[C@@](CO)(CF)[C@@H](O)[C@H]1O.C=C1NC(=O)C=CN1[C@@H]1O[C@](CN)(CO)[C@@H](O)[C@H]1F.C=C1NC(=O)C=CN1[C@]1(C#N)O[C@@](CO)(CF)[C@@H](O)[C@H]1O.Cc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@@]2(C)Cl)c(=O)[nH]1.Cc1nc2c(ncn2[C@@H]2O[C@](CN)(CO)[C@@H](O)[C@H]2F)c(=O)[nH]1.
What is the InChIKey of (2R,3R,4R,5R)-2-(aminomethyl)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;1-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;(2R,3R,4S,5R)-2-(4-amino-2-methylidenepyrimidin-1-yl)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;9-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one;9-[(2R,3R,4R,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-2-(2-methylidene-4-oxopyrimidin-1-yl)oxolane-2-carbonitrile?
The InChIKey is UJQHZLUTDNFIKA-GKXZXNAVSA-N. The full InChI is InChI=1S/C13H13FN4O4.C12H15ClN4O4.C12H16FN5O4.C12H15FN4O4.C12H14FN3O5.C11H17FN4O3.C11H16FN3O4/c1-3-13(14)9(20)7(4-19)22-12(13)18-5-15-8-10(18)16-6(2)17-11(8)21;1-5-15-9-7(10(20)16-5)14-4-17(9)11-12(2,13)8(19)6(3-18)21-11;1-5-16-9-7(10(21)17-5)15-4-18(9)11-6(13)8(20)12(2-14,3-19)22-11;1-7-16-8(15)2-3-17(7)12(5-14)10(20)9(19)11(4-13,6-18)21-12;1-7-15-8(18)2-3-16(7)12(5-14)10(20)9(19)11(4-13,6-17)21-12;1-6-15-7(14)2-3-16(6)10-8(12)9(18)11(4-13,5-17)19-10;1-6-14-7(17)2-3-15(6)10-8(12)9(18)11(4-13,5-16)19-10/h1,5,7,9,12,19-20H,4H2,2H3,(H,16,17,21);4,6,8,11,18-19H,3H2,1-2H3,(H,15,16,20);4,6,8,11,19-20H,2-3,14H2,1H3,(H,16,17,21);2-3,9-10,18-20H,1,4,6H2,(H2,15,16);2-3,9-10,17,19-20H,1,4,6H2,(H,15,18);2-3,8-10,17-18H,1,4-5,13H2,(H2,14,15);2-3,8-10,16,18H,1,4-5,13H2,(H,14,17)/t7-,9-,12-,13-;6-,8-,11-,12-;6-,8+,11-,12-;2*9-,10+,11+,12+;2*8-,9+,10-,11-/m1110011/s1.
What are the key properties of (2R,3R,4R,5R)-2-(aminomethyl)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;1-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;(2R,3R,4S,5R)-2-(4-amino-2-methylidenepyrimidin-1-yl)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;9-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one;9-[(2R,3R,4R,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-2-(2-methylidene-4-oxopyrimidin-1-yl)oxolane-2-carbonitrile?
(2R,3R,4R,5R)-2-(aminomethyl)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;1-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;(2R,3R,4S,5R)-2-(4-amino-2-methylidenepyrimidin-1-yl)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;9-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one;9-[(2R,3R,4R,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-2-(2-methylidene-4-oxopyrimidin-1-yl)oxolane-2-carbonitrile has a molecular weight of 2079.36 g/mol, XLogP of -10.03, 19 rotatable bonds, 26 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-2-(aminomethyl)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;1-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;(2R,3R,4S,5R)-2-(4-amino-2-methylidenepyrimidin-1-yl)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;9-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one;9-[(2R,3R,4R,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-2-(2-methylidene-4-oxopyrimidin-1-yl)oxolane-2-carbonitrile is sourced from PubChem (CID 161110599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).