[(2R,3S,5R)-5-(7-benzamido-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(1R,3R,4R,7S)-3-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl 2-isocyanoethyl phosphate;N'-[9-[(1R,3R,4R,7S)-1-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide;N-[3-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-[1,2]thiazolo[4,3-d]pyrimidin-7-yl]benzamide

C98H111N23O20P2S2 — CID 158464662

About [(2R,3S,5R)-5-(7-benzamido-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(1R,3R,4R,7S)-3-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl 2-isocyanoethyl phosphate;N'-[9-[(1R,3R,4R,7S)-1-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide;N-[3-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-[1,2]thiazolo[4,3-d]pyrimidin-7-yl]benzamide

[(2R,3S,5R)-5-(7-benzamido-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(1R,3R,4R,7S)-3-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl 2-isocyanoethyl phosphate;N'-[9-[(1R,3R,4R,7S)-1-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide;N-[3-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-[1,2]thiazolo[4,3-d]pyrimidin-7-yl]benzamide (PubChem CID 158464662) has the molecular formula C98H111N23O20P2S2 and a molecular weight of 2057.19 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(7-benzamido-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(1R,3R,4R,7S)-3-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl 2-isocyanoethyl phosphate;N'-[9-[(1R,3R,4R,7S)-1-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide;N-[3-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-[1,2]thiazolo[4,3-d]pyrimidin-7-yl]benzamide.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(7-benzamido-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(1R,3R,4R,7S)-3-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl 2-isocyanoethyl phosphate;N'-[9-[(1R,3R,4R,7S)-1-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide;N-[3-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-[1,2]thiazolo[4,3-d]pyrimidin-7-yl]benzamide
• PubChem CID: 158464662
• Molecular Formula: C98H111N23O20P2S2
• Molecular Weight: 2057.19 g/mol
• Exact Mass: 2055.73
• IUPAC Name: [(2R,3S,5R)-5-(7-benzamido-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(1R,3R,4R,7S)-3-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl 2-isocyanoethyl phosphate;N'-[9-[(1R,3R,4R,7S)-1-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide;N-[3-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-[1,2]thiazolo[4,3-d]pyrimidin-7-yl]benzamide
• SMILES: CC[C@H]1O[C@@H](c2snc3c(NC(=O)c4ccccc4)ncnc23)C[C@@H]1O.[C-]#[N+]CCOP(=O)(OC[C@@]12CO[C@@H]([C@H](n3cnc4c(=O)[nH]c(N=CN(C)C)nc43)O1)[C@@H]2C)O[C@H]1C[C@H](c2snc3c(NC(=O)c4ccccc4)ncnc23)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.[C-]#[N+]CCOP(OC[C@@]12CO[C@@H]([C@H](n3cnc4c(=O)[nH]c(N=CN(C)C)nc43)O1)[C@@H]2C)N(C(C)C)C(C)C
• InChI: InChI=1S/C56H56N11O12PS.C24H37N8O5P.C18H18N4O3S/c1-34-47-53(67-33-60-46-50(67)63-54(64-52(46)69)61-32-66(3)4)78-55(34,29-73-47)30-76-80(70,75-26-25-57-2)79-41-27-42(48-44-45(65-81-48)49(59-31-58-44)62-51(68)35-13-9-7-10-14-35)77-43(41)28-74-56(36-15-11-8-12-16-36,37-17-21-39(71-5)22-18-37)38-19-23-40(72-6)24-20-38;1-15(2)32(16(3)4)38(35-10-9-25-6)36-12-24-11-34-19(17(24)5)22(37-24)31-14-26-18-20(31)28-23(29-21(18)33)27-13-30(7)8;1-2-12-11(23)8-13(25-12)16-14-15(22-26-16)17(20-9-19-14)21-18(24)10-6-4-3-5-7-10/h7-24,31-34,41-43,47,53H,25-30H2,1,3-6H3,(H,63,64,69)(H,58,59,62,68);13-17,19,22H,9-12H2,1-5,7-8H3,(H,28,29,33);3-7,9,11-13,23H,2,8H2,1H3,(H,19,20,21,24)/t34-,41-,42+,43+,47+,53+,55+,80?;17-,19+,22+,24+,38?;11-,12+,13+/m000/s1
• InChIKey: HFPKPLZFVNFNCY-ASGCBCBVSA-N
• XLogP: 14.18
• TPSA: 472.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 37
• Rotatable Bonds: 38
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2057.19
LogP ≤ 5	14.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(7-benzamido-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(1R,3R,4R,7S)-3-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl 2-isocyanoethyl phosphate;N'-[9-[(1R,3R,4R,7S)-1-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide;N-[3-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-[1,2]thiazolo[4,3-d]pyrimidin-7-yl]benzamide?

The IUPAC name of [(2R,3S,5R)-5-(7-benzamido-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(1R,3R,4R,7S)-3-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl 2-isocyanoethyl phosphate;N'-[9-[(1R,3R,4R,7S)-1-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide;N-[3-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-[1,2]thiazolo[4,3-d]pyrimidin-7-yl]benzamide (CID 158464662) is [(2R,3S,5R)-5-(7-benzamido-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(1R,3R,4R,7S)-3-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl 2-isocyanoethyl phosphate;N'-[9-[(1R,3R,4R,7S)-1-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide;N-[3-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-[1,2]thiazolo[4,3-d]pyrimidin-7-yl]benzamide.

What is the SMILES notation for [(2R,3S,5R)-5-(7-benzamido-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(1R,3R,4R,7S)-3-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl 2-isocyanoethyl phosphate;N'-[9-[(1R,3R,4R,7S)-1-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide;N-[3-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-[1,2]thiazolo[4,3-d]pyrimidin-7-yl]benzamide?

The canonical SMILES for [(2R,3S,5R)-5-(7-benzamido-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(1R,3R,4R,7S)-3-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl 2-isocyanoethyl phosphate;N'-[9-[(1R,3R,4R,7S)-1-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide;N-[3-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-[1,2]thiazolo[4,3-d]pyrimidin-7-yl]benzamide is CC[C@H]1O[C@@H](c2snc3c(NC(=O)c4ccccc4)ncnc23)C[C@@H]1O.[C-]#[N+]CCOP(=O)(OC[C@@]12CO[C@@H]([C@H](n3cnc4c(=O)[nH]c(N=CN(C)C)nc43)O1)[C@@H]2C)O[C@H]1C[C@H](c2snc3c(NC(=O)c4ccccc4)ncnc23)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.[C-]#[N+]CCOP(OC[C@@]12CO[C@@H]([C@H](n3cnc4c(=O)[nH]c(N=CN(C)C)nc43)O1)[C@@H]2C)N(C(C)C)C(C)C.

What is the InChIKey of [(2R,3S,5R)-5-(7-benzamido-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(1R,3R,4R,7S)-3-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl 2-isocyanoethyl phosphate;N'-[9-[(1R,3R,4R,7S)-1-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide;N-[3-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-[1,2]thiazolo[4,3-d]pyrimidin-7-yl]benzamide?

The InChIKey is HFPKPLZFVNFNCY-ASGCBCBVSA-N. The full InChI is InChI=1S/C56H56N11O12PS.C24H37N8O5P.C18H18N4O3S/c1-34-47-53(67-33-60-46-50(67)63-54(64-52(46)69)61-32-66(3)4)78-55(34,29-73-47)30-76-80(70,75-26-25-57-2)79-41-27-42(48-44-45(65-81-48)49(59-31-58-44)62-51(68)35-13-9-7-10-14-35)77-43(41)28-74-56(36-15-11-8-12-16-36,37-17-21-39(71-5)22-18-37)38-19-23-40(72-6)24-20-38;1-15(2)32(16(3)4)38(35-10-9-25-6)36-12-24-11-34-19(17(24)5)22(37-24)31-14-26-18-20(31)28-23(29-21(18)33)27-13-30(7)8;1-2-12-11(23)8-13(25-12)16-14-15(22-26-16)17(20-9-19-14)21-18(24)10-6-4-3-5-7-10/h7-24,31-34,41-43,47,53H,25-30H2,1,3-6H3,(H,63,64,69)(H,58,59,62,68);13-17,19,22H,9-12H2,1-5,7-8H3,(H,28,29,33);3-7,9,11-13,23H,2,8H2,1H3,(H,19,20,21,24)/t34-,41-,42+,43+,47+,53+,55+,80?;17-,19+,22+,24+,38?;11-,12+,13+/m000/s1.

What are the key properties of [(2R,3S,5R)-5-(7-benzamido-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(1R,3R,4R,7S)-3-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl 2-isocyanoethyl phosphate;N'-[9-[(1R,3R,4R,7S)-1-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide;N-[3-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-[1,2]thiazolo[4,3-d]pyrimidin-7-yl]benzamide?

[(2R,3S,5R)-5-(7-benzamido-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(1R,3R,4R,7S)-3-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl 2-isocyanoethyl phosphate;N'-[9-[(1R,3R,4R,7S)-1-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide;N-[3-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-[1,2]thiazolo[4,3-d]pyrimidin-7-yl]benzamide has a molecular weight of 2057.19 g/mol, XLogP of 14.18, 38 rotatable bonds, 5 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(7-benzamido-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(1R,3R,4R,7S)-3-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl 2-isocyanoethyl phosphate;N'-[9-[(1R,3R,4R,7S)-1-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide;N-[3-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-[1,2]thiazolo[4,3-d]pyrimidin-7-yl]benzamide is sourced from PubChem (CID 158464662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).