benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;(5-nitrofuran-2-yl)methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C108H127N21O27P4S4 — CID 163939955

About benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;(5-nitrofuran-2-yl)methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;(5-nitrofuran-2-yl)methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 163939955) has the molecular formula C108H127N21O27P4S4 and a molecular weight of 2403.49 g/mol. Its IUPAC name is benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;(5-nitrofuran-2-yl)methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;(5-nitrofuran-2-yl)methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 163939955
• Molecular Formula: C108H127N21O27P4S4
• Molecular Weight: 2403.49 g/mol
• Exact Mass: 2401.70
• IUPAC Name: benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;(5-nitrofuran-2-yl)methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: C=C1N=C(N)N=CN1[C@H]1C[C@@H](O)[C@@H](COP(=O)(N[C@@H](C)C(=O)OC)Oc2cccc3ccccc23)S1.C=C1N=C(N)N=CN1[C@H]1C[C@@H](O)[C@@H](COP(=O)(N[C@@H](C)C(=O)OCc2ccc([N+](=O)[O-])o2)Oc2cccc3ccccc23)S1.C=C1N=C(N)N=CN1[C@H]1C[C@@H](O)[C@@H](COP(=O)(N[C@H](C(=O)OCc2ccccc2)C(C)C)Oc2cccc3ccccc23)S1.C=C1N=C(N)N=CN1[C@H]1C[C@@H](O)[C@@H](COP(=O)(N[C@H](C(=O)OCc2ccccc2)C(C)C)Oc2ccccc2)S1
• InChI: InChI=1S/C31H36N5O6PS.C27H29N6O9PS.C27H34N5O6PS.C23H28N5O6PS/c1-20(2)29(30(38)40-17-22-10-5-4-6-11-22)35-43(39,42-26-15-9-13-23-12-7-8-14-24(23)26)41-18-27-25(37)16-28(44-27)36-19-33-31(32)34-21(36)3;1-16(26(35)39-13-19-10-11-24(41-19)33(36)37)31-43(38,42-22-9-5-7-18-6-3-4-8-20(18)22)40-14-23-21(34)12-25(44-23)32-15-29-27(28)30-17(32)2;1-18(2)25(26(34)36-15-20-10-6-4-7-11-20)31-39(35,38-21-12-8-5-9-13-21)37-16-23-22(33)14-24(40-23)32-17-29-27(28)30-19(32)3;1-14(22(30)32-3)27-35(31,34-19-10-6-8-16-7-4-5-9-17(16)19)33-12-20-18(29)11-21(36-20)28-13-25-23(24)26-15(28)2/h4-15,19-20,25,27-29,37H,3,16-18H2,1-2H3,(H2,32,34)(H,35,39);3-11,15-16,21,23,25,34H,2,12-14H2,1H3,(H2,28,30)(H,31,38);4-13,17-18,22-25,33H,3,14-16H2,1-2H3,(H2,28,30)(H,31,35);4-10,13-14,18,20-21,29H,2,11-12H2,1,3H3,(H2,24,26)(H,27,31)/t25-,27-,28-,29+,43?;16-,21+,23+,25+,43?;22-,23-,24-,25+,39?;14-,18+,20+,21+,35?/m1010/s1
• InChIKey: RQDLQEVSLLJFRF-SIBAVYSZSA-N
• XLogP: 15.60
• TPSA: 648.56 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 47
• Rotatable Bonds: 45
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2403.49
LogP ≤ 5	15.60
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;(5-nitrofuran-2-yl)methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;(5-nitrofuran-2-yl)methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 163939955) is benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;(5-nitrofuran-2-yl)methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;(5-nitrofuran-2-yl)methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;(5-nitrofuran-2-yl)methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is C=C1N=C(N)N=CN1[C@H]1C[C@@H](O)[C@@H](COP(=O)(N[C@@H](C)C(=O)OC)Oc2cccc3ccccc23)S1.C=C1N=C(N)N=CN1[C@H]1C[C@@H](O)[C@@H](COP(=O)(N[C@@H](C)C(=O)OCc2ccc([N+](=O)[O-])o2)Oc2cccc3ccccc23)S1.C=C1N=C(N)N=CN1[C@H]1C[C@@H](O)[C@@H](COP(=O)(N[C@H](C(=O)OCc2ccccc2)C(C)C)Oc2cccc3ccccc23)S1.C=C1N=C(N)N=CN1[C@H]1C[C@@H](O)[C@@H](COP(=O)(N[C@H](C(=O)OCc2ccccc2)C(C)C)Oc2ccccc2)S1.

What is the InChIKey of benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;(5-nitrofuran-2-yl)methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is RQDLQEVSLLJFRF-SIBAVYSZSA-N. The full InChI is InChI=1S/C31H36N5O6PS.C27H29N6O9PS.C27H34N5O6PS.C23H28N5O6PS/c1-20(2)29(30(38)40-17-22-10-5-4-6-11-22)35-43(39,42-26-15-9-13-23-12-7-8-14-24(23)26)41-18-27-25(37)16-28(44-27)36-19-33-31(32)34-21(36)3;1-16(26(35)39-13-19-10-11-24(41-19)33(36)37)31-43(38,42-22-9-5-7-18-6-3-4-8-20(18)22)40-14-23-21(34)12-25(44-23)32-15-29-27(28)30-17(32)2;1-18(2)25(26(34)36-15-20-10-6-4-7-11-20)31-39(35,38-21-12-8-5-9-13-21)37-16-23-22(33)14-24(40-23)32-17-29-27(28)30-19(32)3;1-14(22(30)32-3)27-35(31,34-19-10-6-8-16-7-4-5-9-17(16)19)33-12-20-18(29)11-21(36-20)28-13-25-23(24)26-15(28)2/h4-15,19-20,25,27-29,37H,3,16-18H2,1-2H3,(H2,32,34)(H,35,39);3-11,15-16,21,23,25,34H,2,12-14H2,1H3,(H2,28,30)(H,31,38);4-13,17-18,22-25,33H,3,14-16H2,1-2H3,(H2,28,30)(H,31,35);4-10,13-14,18,20-21,29H,2,11-12H2,1,3H3,(H2,24,26)(H,27,31)/t25-,27-,28-,29+,43?;16-,21+,23+,25+,43?;22-,23-,24-,25+,39?;14-,18+,20+,21+,35?/m1010/s1.

What are the key properties of benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;(5-nitrofuran-2-yl)methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;(5-nitrofuran-2-yl)methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 2403.49 g/mol, XLogP of 15.60, 45 rotatable bonds, 12 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;(5-nitrofuran-2-yl)methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 163939955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).