[(2R,3S,5R)-5-(7-benzamido-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-isocyanoethyl phosphate

C77H75N10O16PS — CID 155643404

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] [(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-isocyanoethyl phosphate

[(2R,3S,5R)-5-(7-benzamido-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-isocyanoethyl phosphate (PubChem CID 155643404) has the molecular formula C77H75N10O16PS and a molecular weight of 1459.54 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] [(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-isocyanoethyl phosphate.

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] [(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-isocyanoethyl phosphate
• PubChem CID: 155643404
• Molecular Formula: C77H75N10O16PS
• Molecular Weight: 1459.54 g/mol
• Exact Mass: 1458.48
• 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] [(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-isocyanoethyl phosphate
• SMILES: [C-]#[N+]CCOP(=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](OC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)[C@@H]1OC)O[C@H]1C[C@H](c2snc3c(NC(=O)c4ccccc4)ncnc23)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
• InChI: InChI=1S/C77H75N10O16PS/c1-47(2)71(88)84-75-83-70-65(73(90)85-75)81-46-87(70)74-67(102-77(50-22-16-11-17-23-50,53-28-36-57(94-6)37-29-53)54-30-38-58(95-7)39-31-54)66(96-8)62(101-74)44-99-104(91,98-41-40-78-3)103-59-42-60(68-63-64(86-105-68)69(80-45-79-63)82-72(89)48-18-12-9-13-19-48)100-61(59)43-97-76(49-20-14-10-15-21-49,51-24-32-55(92-4)33-25-51)52-26-34-56(93-5)35-27-52/h9-39,45-47,59-62,66-67,74H,40-44H2,1-2,4-8H3,(H,79,80,82,89)(H2,83,84,85,88,90)/t59-,60+,61+,62+,66+,67+,74+,104?/m0/s1
• InChIKey: DIEUVJXXYMPHAG-SLEAEOBCSA-N
• XLogP: 12.67
• TPSA: 292.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 30
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1459.54
LogP ≤ 5	12.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', '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] [(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-isocyanoethyl phosphate?

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] [(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-isocyanoethyl phosphate (CID 155643404) 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] [(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-isocyanoethyl phosphate.

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] [(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-isocyanoethyl phosphate?

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] [(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-isocyanoethyl phosphate is [C-]#[N+]CCOP(=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](OC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)[C@@H]1OC)O[C@H]1C[C@H](c2snc3c(NC(=O)c4ccccc4)ncnc23)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.

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] [(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-isocyanoethyl phosphate?

The InChIKey is DIEUVJXXYMPHAG-SLEAEOBCSA-N. The full InChI is InChI=1S/C77H75N10O16PS/c1-47(2)71(88)84-75-83-70-65(73(90)85-75)81-46-87(70)74-67(102-77(50-22-16-11-17-23-50,53-28-36-57(94-6)37-29-53)54-30-38-58(95-7)39-31-54)66(96-8)62(101-74)44-99-104(91,98-41-40-78-3)103-59-42-60(68-63-64(86-105-68)69(80-45-79-63)82-72(89)48-18-12-9-13-19-48)100-61(59)43-97-76(49-20-14-10-15-21-49,51-24-32-55(92-4)33-25-51)52-26-34-56(93-5)35-27-52/h9-39,45-47,59-62,66-67,74H,40-44H2,1-2,4-8H3,(H,79,80,82,89)(H2,83,84,85,88,90)/t59-,60+,61+,62+,66+,67+,74+,104?/m0/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] [(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-isocyanoethyl phosphate?

[(2R,3S,5R)-5-(7-benzamido-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-isocyanoethyl phosphate has a molecular weight of 1459.54 g/mol, XLogP of 12.67, 30 rotatable bonds, 3 hydrogen bond donors, and 23 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] [(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-isocyanoethyl phosphate is sourced from PubChem (CID 155643404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).