(2R,3R,4R,5R)-5-(4-amino-5-fluoro-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4R,5R)-2-(azidomethyl)-5-(6-ethoxy-2-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-2-(hydroxymethyl)-5-(2-methylidene-4-methyliminopyrimidin-1-yl)oxolan-3-ol;1-[(2R,3R,4R,5S)-3-chloro-5-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one — IUPAC name, SMILES, InChIKey & properties

Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2R,3R,4R,5R)-5-(4-amino-5-fluoro-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4R,5R)-2-(azidomethyl)-5-(6-ethoxy-2-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-2-(hydroxymethyl)-5-(2-methylidene-4-methyliminopyrimidin-1-yl)oxolan-3-ol;1-[(2R,3R,4R,5S)-3-chloro-5-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one

(2R,3R,4R,5R)-5-(4-amino-5-fluoro-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4R,5R)-2-(azidomethyl)-5-(6-ethoxy-2-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-2-(hydroxymethyl)-5-(2-methylidene-4-methyliminopyrimidin-1-yl)oxolan-3-ol;1-[(2R,3R,4R,5S)-3-chloro-5-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one (PubChem CID 157430612) has the molecular formula C62H78ClF5N24O18 and a molecular weight of 1577.90 g/mol. Its IUPAC name is (2R,3R,4R,5R)-5-(4-amino-5-fluoro-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4R,5R)-2-(azidomethyl)-5-(6-ethoxy-2-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-2-(hydroxymethyl)-5-(2-methylidene-4-methyliminopyrimidin-1-yl)oxolan-3-ol;1-[(2R,3R,4R,5S)-3-chloro-5-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one.

Molecular Properties

Compound Name	(2R,3R,4R,5R)-5-(4-amino-5-fluoro-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4R,5R)-2-(azidomethyl)-5-(6-ethoxy-2-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-2-(hydroxymethyl)-5-(2-methylidene-4-methyliminopyrimidin-1-yl)oxolan-3-ol;1-[(2R,3R,4R,5S)-3-chloro-5-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one
PubChem CID	157430612
Molecular Formula	C62H78ClF5N24O18
Molecular Weight	1577.90 g/mol
Exact Mass	1576.55
IUPAC Name	(2R,3R,4R,5R)-5-(4-amino-5-fluoro-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4R,5R)-2-(azidomethyl)-5-(6-ethoxy-2-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-2-(hydroxymethyl)-5-(2-methylidene-4-methyliminopyrimidin-1-yl)oxolan-3-ol;1-[(2R,3R,4R,5S)-3-chloro-5-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one
SMILES	C#C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc2c(N)ccnc21.C=C1N/C(=N/C)C=CN1[C@@H]1O[C@@](CO)(CN=[N+]=[N-])[C@@H](O)[C@H]1F.C=C1N=C(N)C(F)=CN1[C@@H]1O[C@@](CO)(CN=[N+]=[N-])[C@@H](O)[C@H]1F.C=C1NC(=O)C=CN1[C@@H]1O[C@](F)(CO)[C@@H](O)[C@@]1(C)Cl.CCOc1nc(C)nc2c1ncn2[C@@H]1O[C@@](CO)(CN=[N+]=[N-])[C@@H](O)[C@H]1F
InChI	InChI=1S/C14H18FN7O4.C14H15N3O4.C12H17FN6O3.C11H14ClFN2O4.C11H14F2N6O3/c1-3-25-12-9-11(19-7(2)20-12)22(6-17-9)13-8(15)10(24)14(5-23,26-13)4-18-21-16;1-2-14(20)11(19)10(7-18)21-13(14)17-6-4-8-9(15)3-5-16-12(8)17;1-7-17-8(15-2)3-4-19(7)11-9(13)10(21)12(6-20,22-11)5-16-18-14;1-6-14-7(17)3-4-15(6)9-10(2,12)8(18)11(13,5-16)19-9;1-5-17-9(14)6(12)2-19(5)10-7(13)8(21)11(4-20,22-10)3-16-18-15/h6,8,10,13,23-24H,3-5H2,1-2H3;1,3-6,10-11,13,18-20H,7H2,(H2,15,16);3-4,9-11,20-21H,1,5-6H2,2H3,(H,15,17);3-4,8-9,16,18H,1,5H2,2H3,(H,14,17);2,7-8,10,20-21H,1,3-4H2,(H2,14,17)/t8-,10+,13-,14-;10-,11-,13-,14-;9-,10+,11-,12-;8-,9+,10+,11+;7-,8+,10-,11-/m11101/s1
InChIKey	BQMIFKFCLKFZSS-VRSQHRPTSA-N
XLogP	-0.15
TPSA	613.22 Å²
H-Bond Donors	15
H-Bond Acceptors	34
Rotatable Bonds	18
Heavy Atoms	110
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1577.90
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2R,3R,4R,5R)-5-(4-amino-5-fluoro-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4R,5R)-2-(azidomethyl)-5-(6-ethoxy-2-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-2-(hydroxymethyl)-5-(2-methylidene-4-methyliminopyrimidin-1-yl)oxolan-3-ol;1-[(2R,3R,4R,5S)-3-chloro-5-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-5-(4-amino-5-fluoro-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4R,5R)-2-(azidomethyl)-5-(6-ethoxy-2-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-2-(hydroxymethyl)-5-(2-methylidene-4-methyliminopyrimidin-1-yl)oxolan-3-ol;1-[(2R,3R,4R,5S)-3-chloro-5-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one?

The IUPAC name of (2R,3R,4R,5R)-5-(4-amino-5-fluoro-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4R,5R)-2-(azidomethyl)-5-(6-ethoxy-2-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-2-(hydroxymethyl)-5-(2-methylidene-4-methyliminopyrimidin-1-yl)oxolan-3-ol;1-[(2R,3R,4R,5S)-3-chloro-5-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one (CID 157430612) is (2R,3R,4R,5R)-5-(4-amino-5-fluoro-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4R,5R)-2-(azidomethyl)-5-(6-ethoxy-2-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-2-(hydroxymethyl)-5-(2-methylidene-4-methyliminopyrimidin-1-yl)oxolan-3-ol;1-[(2R,3R,4R,5S)-3-chloro-5-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one.

What is the SMILES notation for (2R,3R,4R,5R)-5-(4-amino-5-fluoro-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4R,5R)-2-(azidomethyl)-5-(6-ethoxy-2-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-2-(hydroxymethyl)-5-(2-methylidene-4-methyliminopyrimidin-1-yl)oxolan-3-ol;1-[(2R,3R,4R,5S)-3-chloro-5-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one?

The canonical SMILES for (2R,3R,4R,5R)-5-(4-amino-5-fluoro-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4R,5R)-2-(azidomethyl)-5-(6-ethoxy-2-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-2-(hydroxymethyl)-5-(2-methylidene-4-methyliminopyrimidin-1-yl)oxolan-3-ol;1-[(2R,3R,4R,5S)-3-chloro-5-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one is C#C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc2c(N)ccnc21.C=C1N/C(=N/C)C=CN1[C@@H]1O[C@@](CO)(CN=[N+]=[N-])[C@@H](O)[C@H]1F.C=C1N=C(N)C(F)=CN1[C@@H]1O[C@@](CO)(CN=[N+]=[N-])[C@@H](O)[C@H]1F.C=C1NC(=O)C=CN1[C@@H]1O[C@](F)(CO)[C@@H](O)[C@@]1(C)Cl.CCOc1nc(C)nc2c1ncn2[C@@H]1O[C@@](CO)(CN=[N+]=[N-])[C@@H](O)[C@H]1F.

What is the InChIKey of (2R,3R,4R,5R)-5-(4-amino-5-fluoro-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4R,5R)-2-(azidomethyl)-5-(6-ethoxy-2-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-2-(hydroxymethyl)-5-(2-methylidene-4-methyliminopyrimidin-1-yl)oxolan-3-ol;1-[(2R,3R,4R,5S)-3-chloro-5-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one?

The InChIKey is BQMIFKFCLKFZSS-VRSQHRPTSA-N. The full InChI is InChI=1S/C14H18FN7O4.C14H15N3O4.C12H17FN6O3.C11H14ClFN2O4.C11H14F2N6O3/c1-3-25-12-9-11(19-7(2)20-12)22(6-17-9)13-8(15)10(24)14(5-23,26-13)4-18-21-16;1-2-14(20)11(19)10(7-18)21-13(14)17-6-4-8-9(15)3-5-16-12(8)17;1-7-17-8(15-2)3-4-19(7)11-9(13)10(21)12(6-20,22-11)5-16-18-14;1-6-14-7(17)3-4-15(6)9-10(2,12)8(18)11(13,5-16)19-9;1-5-17-9(14)6(12)2-19(5)10-7(13)8(21)11(4-20,22-10)3-16-18-15/h6,8,10,13,23-24H,3-5H2,1-2H3;1,3-6,10-11,13,18-20H,7H2,(H2,15,16);3-4,9-11,20-21H,1,5-6H2,2H3,(H,15,17);3-4,8-9,16,18H,1,5H2,2H3,(H,14,17);2,7-8,10,20-21H,1,3-4H2,(H2,14,17)/t8-,10+,13-,14-;10-,11-,13-,14-;9-,10+,11-,12-;8-,9+,10+,11+;7-,8+,10-,11-/m11101/s1.

What are the key properties of (2R,3R,4R,5R)-5-(4-amino-5-fluoro-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4R,5R)-2-(azidomethyl)-5-(6-ethoxy-2-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-2-(hydroxymethyl)-5-(2-methylidene-4-methyliminopyrimidin-1-yl)oxolan-3-ol;1-[(2R,3R,4R,5S)-3-chloro-5-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one?

Where does this data come from?

All data for (2R,3R,4R,5R)-5-(4-amino-5-fluoro-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4R,5R)-2-(azidomethyl)-5-(6-ethoxy-2-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-2-(hydroxymethyl)-5-(2-methylidene-4-methyliminopyrimidin-1-yl)oxolan-3-ol;1-[(2R,3R,4R,5S)-3-chloro-5-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one is sourced from PubChem (CID 157430612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).