[(2R,3R,4S,5R)-3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[(2-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-4-(oxolan-2-yloxy)oxolan-2-yl]methoxy-(2-chlorophenoxy)phosphoryl]-3-hydroxy-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-4-(oxolan-2-yloxy)oxolan-2-yl]methyl 4-oxopentanoate

C55H59Cl2N9O20P2 — CID 87849344

About [(2R,3R,4S,5R)-3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[(2-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-4-(oxolan-2-yloxy)oxolan-2-yl]methoxy-(2-chlorophenoxy)phosphoryl]-3-hydroxy-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-4-(oxolan-2-yloxy)oxolan-2-yl]methyl 4-oxopentanoate

[(2R,3R,4S,5R)-3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[(2-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-4-(oxolan-2-yloxy)oxolan-2-yl]methoxy-(2-chlorophenoxy)phosphoryl]-3-hydroxy-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-4-(oxolan-2-yloxy)oxolan-2-yl]methyl 4-oxopentanoate (PubChem CID 87849344) has the molecular formula C55H59Cl2N9O20P2 and a molecular weight of 1298.97 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[(2-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-4-(oxolan-2-yloxy)oxolan-2-yl]methoxy-(2-chlorophenoxy)phosphoryl]-3-hydroxy-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-4-(oxolan-2-yloxy)oxolan-2-yl]methyl 4-oxopentanoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[(2-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-4-(oxolan-2-yloxy)oxolan-2-yl]methoxy-(2-chlorophenoxy)phosphoryl]-3-hydroxy-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-4-(oxolan-2-yloxy)oxolan-2-yl]methyl 4-oxopentanoate
• PubChem CID: 87849344
• Molecular Formula: C55H59Cl2N9O20P2
• Molecular Weight: 1298.97 g/mol
• Exact Mass: 1297.27
• IUPAC Name: [(2R,3R,4S,5R)-3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[(2-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-4-(oxolan-2-yloxy)oxolan-2-yl]methoxy-(2-chlorophenoxy)phosphoryl]-3-hydroxy-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-4-(oxolan-2-yloxy)oxolan-2-yl]methyl 4-oxopentanoate
• SMILES: COc1ccc(C(=O)Nc2ccn([C@@H]3O[C@H](COC(=O)CCC(C)=O)[C@@](O)(P(=O)(OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](OC5CCCO5)[C@@H]4OP(=O)(OCCC#N)Oc4ccccc4Cl)Oc4ccccc4Cl)[C@H]3OC3CCCO3)c(=O)n2)cc1
• InChI: InChI=1S/C55H59Cl2N9O20P2/c1-32(67)16-21-42(68)77-29-40-55(71,48(83-44-15-8-26-76-44)53(81-40)65-24-22-41(64-54(65)70)63-51(69)33-17-19-34(74-2)20-18-33)87(72,84-37-12-5-3-10-35(37)56)79-28-39-46(86-88(73,78-27-9-23-58)85-38-13-6-4-11-36(38)57)47(82-43-14-7-25-75-43)52(80-39)66-31-62-45-49(59)60-30-61-50(45)66/h3-6,10-13,17-20,22,24,30-31,39-40,43-44,46-48,52-53,71H,7-9,14-16,21,25-29H2,1-2H3,(H2,59,60,61)(H,63,64,69,70)/t39-,40-,43?,44?,46-,47-,48+,52-,53-,55-,87?,88?/m1/s1
• InChIKey: FBBDPJGFLFQQQD-XNAPYRKWSA-N
• XLogP: 7.46
• TPSA: 365.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 27
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1298.97
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[(2-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-4-(oxolan-2-yloxy)oxolan-2-yl]methoxy-(2-chlorophenoxy)phosphoryl]-3-hydroxy-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-4-(oxolan-2-yloxy)oxolan-2-yl]methyl 4-oxopentanoate?

The IUPAC name of [(2R,3R,4S,5R)-3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[(2-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-4-(oxolan-2-yloxy)oxolan-2-yl]methoxy-(2-chlorophenoxy)phosphoryl]-3-hydroxy-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-4-(oxolan-2-yloxy)oxolan-2-yl]methyl 4-oxopentanoate (CID 87849344) is [(2R,3R,4S,5R)-3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[(2-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-4-(oxolan-2-yloxy)oxolan-2-yl]methoxy-(2-chlorophenoxy)phosphoryl]-3-hydroxy-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-4-(oxolan-2-yloxy)oxolan-2-yl]methyl 4-oxopentanoate.

What is the SMILES notation for [(2R,3R,4S,5R)-3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[(2-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-4-(oxolan-2-yloxy)oxolan-2-yl]methoxy-(2-chlorophenoxy)phosphoryl]-3-hydroxy-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-4-(oxolan-2-yloxy)oxolan-2-yl]methyl 4-oxopentanoate?

The canonical SMILES for [(2R,3R,4S,5R)-3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[(2-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-4-(oxolan-2-yloxy)oxolan-2-yl]methoxy-(2-chlorophenoxy)phosphoryl]-3-hydroxy-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-4-(oxolan-2-yloxy)oxolan-2-yl]methyl 4-oxopentanoate is COc1ccc(C(=O)Nc2ccn([C@@H]3O[C@H](COC(=O)CCC(C)=O)[C@@](O)(P(=O)(OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](OC5CCCO5)[C@@H]4OP(=O)(OCCC#N)Oc4ccccc4Cl)Oc4ccccc4Cl)[C@H]3OC3CCCO3)c(=O)n2)cc1.

What is the InChIKey of [(2R,3R,4S,5R)-3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[(2-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-4-(oxolan-2-yloxy)oxolan-2-yl]methoxy-(2-chlorophenoxy)phosphoryl]-3-hydroxy-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-4-(oxolan-2-yloxy)oxolan-2-yl]methyl 4-oxopentanoate?

The InChIKey is FBBDPJGFLFQQQD-XNAPYRKWSA-N. The full InChI is InChI=1S/C55H59Cl2N9O20P2/c1-32(67)16-21-42(68)77-29-40-55(71,48(83-44-15-8-26-76-44)53(81-40)65-24-22-41(64-54(65)70)63-51(69)33-17-19-34(74-2)20-18-33)87(72,84-37-12-5-3-10-35(37)56)79-28-39-46(86-88(73,78-27-9-23-58)85-38-13-6-4-11-36(38)57)47(82-43-14-7-25-75-43)52(80-39)66-31-62-45-49(59)60-30-61-50(45)66/h3-6,10-13,17-20,22,24,30-31,39-40,43-44,46-48,52-53,71H,7-9,14-16,21,25-29H2,1-2H3,(H2,59,60,61)(H,63,64,69,70)/t39-,40-,43?,44?,46-,47-,48+,52-,53-,55-,87?,88?/m1/s1.

What are the key properties of [(2R,3R,4S,5R)-3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[(2-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-4-(oxolan-2-yloxy)oxolan-2-yl]methoxy-(2-chlorophenoxy)phosphoryl]-3-hydroxy-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-4-(oxolan-2-yloxy)oxolan-2-yl]methyl 4-oxopentanoate?

[(2R,3R,4S,5R)-3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[(2-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-4-(oxolan-2-yloxy)oxolan-2-yl]methoxy-(2-chlorophenoxy)phosphoryl]-3-hydroxy-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-4-(oxolan-2-yloxy)oxolan-2-yl]methyl 4-oxopentanoate has a molecular weight of 1298.97 g/mol, XLogP of 7.46, 27 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[(2-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-4-(oxolan-2-yloxy)oxolan-2-yl]methoxy-(2-chlorophenoxy)phosphoryl]-3-hydroxy-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-4-(oxolan-2-yloxy)oxolan-2-yl]methyl 4-oxopentanoate is sourced from PubChem (CID 87849344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).