N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-chlorophenoxy)-[2-[(2R,3S,5R)-3-[(2-chlorophenoxy)-[2-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl]phosphoryl]oxy-5-[2-(2-methylpropanoylamino)purin-9-yl]oxolan-2-yl]ethyl]phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide

C76H76Cl2N12O17P2 — CID 140749566

About N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-chlorophenoxy)-[2-[(2R,3S,5R)-3-[(2-chlorophenoxy)-[2-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl]phosphoryl]oxy-5-[2-(2-methylpropanoylamino)purin-9-yl]oxolan-2-yl]ethyl]phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-chlorophenoxy)-[2-[(2R,3S,5R)-3-[(2-chlorophenoxy)-[2-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl]phosphoryl]oxy-5-[2-(2-methylpropanoylamino)purin-9-yl]oxolan-2-yl]ethyl]phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide (PubChem CID 140749566) has the molecular formula C76H76Cl2N12O17P2 and a molecular weight of 1562.36 g/mol. Its IUPAC name is N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-chlorophenoxy)-[2-[(2R,3S,5R)-3-[(2-chlorophenoxy)-[2-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl]phosphoryl]oxy-5-[2-(2-methylpropanoylamino)purin-9-yl]oxolan-2-yl]ethyl]phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-chlorophenoxy)-[2-[(2R,3S,5R)-3-[(2-chlorophenoxy)-[2-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl]phosphoryl]oxy-5-[2-(2-methylpropanoylamino)purin-9-yl]oxolan-2-yl]ethyl]phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide
• PubChem CID: 140749566
• Molecular Formula: C76H76Cl2N12O17P2
• Molecular Weight: 1562.36 g/mol
• Exact Mass: 1560.43
• IUPAC Name: N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-chlorophenoxy)-[2-[(2R,3S,5R)-3-[(2-chlorophenoxy)-[2-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl]phosphoryl]oxy-5-[2-(2-methylpropanoylamino)purin-9-yl]oxolan-2-yl]ethyl]phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2OP(=O)(CC[C@H]2O[C@@H](n3cnc4cnc(NC(=O)C(C)C)nc43)C[C@@H]2OP(=O)(CC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)Oc2ccccc2Cl)Oc2ccccc2Cl)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C76H76Cl2N12O17P2/c1-45(2)71(92)86-74-79-39-55-69(85-74)89(43-82-55)65-37-61(106-108(96,104-57-22-14-12-20-53(57)77)34-32-59-56(91)36-64(101-59)88-40-46(3)72(93)87-75(88)95)60(102-65)33-35-109(97,105-58-23-15-13-21-54(58)78)107-62-38-66(90-44-83-67-68(80-42-81-70(67)90)84-73(94)47-16-8-6-9-17-47)103-63(62)41-100-76(48-18-10-7-11-19-48,49-24-28-51(98-4)29-25-49)50-26-30-52(99-5)31-27-50/h6-31,39-40,42-45,56,59-66,91H,32-38,41H2,1-5H3,(H,87,93,95)(H,79,85,86,92)(H,80,81,84,94)/t56-,59+,60+,61-,62-,63+,64+,65+,66+,108?,109?/m0/s1
• InChIKey: CTZLUTPAMILGOI-NFNYRRBFSA-N
• XLogP: 13.02
• TPSA: 346.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 29
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1562.36
LogP ≤ 5	13.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-chlorophenoxy)-[2-[(2R,3S,5R)-3-[(2-chlorophenoxy)-[2-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl]phosphoryl]oxy-5-[2-(2-methylpropanoylamino)purin-9-yl]oxolan-2-yl]ethyl]phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-chlorophenoxy)-[2-[(2R,3S,5R)-3-[(2-chlorophenoxy)-[2-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl]phosphoryl]oxy-5-[2-(2-methylpropanoylamino)purin-9-yl]oxolan-2-yl]ethyl]phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide (CID 140749566) is N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-chlorophenoxy)-[2-[(2R,3S,5R)-3-[(2-chlorophenoxy)-[2-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl]phosphoryl]oxy-5-[2-(2-methylpropanoylamino)purin-9-yl]oxolan-2-yl]ethyl]phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-chlorophenoxy)-[2-[(2R,3S,5R)-3-[(2-chlorophenoxy)-[2-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl]phosphoryl]oxy-5-[2-(2-methylpropanoylamino)purin-9-yl]oxolan-2-yl]ethyl]phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-chlorophenoxy)-[2-[(2R,3S,5R)-3-[(2-chlorophenoxy)-[2-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl]phosphoryl]oxy-5-[2-(2-methylpropanoylamino)purin-9-yl]oxolan-2-yl]ethyl]phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2OP(=O)(CC[C@H]2O[C@@H](n3cnc4cnc(NC(=O)C(C)C)nc43)C[C@@H]2OP(=O)(CC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)Oc2ccccc2Cl)Oc2ccccc2Cl)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-chlorophenoxy)-[2-[(2R,3S,5R)-3-[(2-chlorophenoxy)-[2-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl]phosphoryl]oxy-5-[2-(2-methylpropanoylamino)purin-9-yl]oxolan-2-yl]ethyl]phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide?

The InChIKey is CTZLUTPAMILGOI-NFNYRRBFSA-N. The full InChI is InChI=1S/C76H76Cl2N12O17P2/c1-45(2)71(92)86-74-79-39-55-69(85-74)89(43-82-55)65-37-61(106-108(96,104-57-22-14-12-20-53(57)77)34-32-59-56(91)36-64(101-59)88-40-46(3)72(93)87-75(88)95)60(102-65)33-35-109(97,105-58-23-15-13-21-54(58)78)107-62-38-66(90-44-83-67-68(80-42-81-70(67)90)84-73(94)47-16-8-6-9-17-47)103-63(62)41-100-76(48-18-10-7-11-19-48,49-24-28-51(98-4)29-25-49)50-26-30-52(99-5)31-27-50/h6-31,39-40,42-45,56,59-66,91H,32-38,41H2,1-5H3,(H,87,93,95)(H,79,85,86,92)(H,80,81,84,94)/t56-,59+,60+,61-,62-,63+,64+,65+,66+,108?,109?/m0/s1.

What are the key properties of N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-chlorophenoxy)-[2-[(2R,3S,5R)-3-[(2-chlorophenoxy)-[2-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl]phosphoryl]oxy-5-[2-(2-methylpropanoylamino)purin-9-yl]oxolan-2-yl]ethyl]phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide?

N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-chlorophenoxy)-[2-[(2R,3S,5R)-3-[(2-chlorophenoxy)-[2-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl]phosphoryl]oxy-5-[2-(2-methylpropanoylamino)purin-9-yl]oxolan-2-yl]ethyl]phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 1562.36 g/mol, XLogP of 13.02, 29 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-chlorophenoxy)-[2-[(2R,3S,5R)-3-[(2-chlorophenoxy)-[2-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl]phosphoryl]oxy-5-[2-(2-methylpropanoylamino)purin-9-yl]oxolan-2-yl]ethyl]phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 140749566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).