[(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,3S,4S,5R)-5-[4-[bis(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-4-(oxolan-2-yloxy)oxolan-3-yl]-(2-chlorophenoxy)-oxophosphanium;(2-chlorophenoxy)-[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-4-(oxolan-2-yloxy)oxolan-3-yl]-oxophosphanium

C109H114Cl4N14O41P4+2 — CID 87849341

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,3S,4S,5R)-5-[4-[bis(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-4-(oxolan-2-yloxy)oxolan-3-yl]-(2-chlorophenoxy)-oxophosphanium;(2-chlorophenoxy)-[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-4-(oxolan-2-yloxy)oxolan-3-yl]-oxophosphanium

[(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,3S,4S,5R)-5-[4-[bis(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-4-(oxolan-2-yloxy)oxolan-3-yl]-(2-chlorophenoxy)-oxophosphanium;(2-chlorophenoxy)-[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-4-(oxolan-2-yloxy)oxolan-3-yl]-oxophosphanium (PubChem CID 87849341) has the molecular formula C109H114Cl4N14O41P4+2 and a molecular weight of 2541.88 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;[(2R,3S,4S,5R)-5-[4-[bis(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-4-(oxolan-2-yloxy)oxolan-3-yl]-(2-chlorophenoxy)-oxophosphanium;(2-chlorophenoxy)-[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-4-(oxolan-2-yloxy)oxolan-3-yl]-oxophosphanium.

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;[(2R,3S,4S,5R)-5-[4-[bis(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-4-(oxolan-2-yloxy)oxolan-3-yl]-(2-chlorophenoxy)-oxophosphanium;(2-chlorophenoxy)-[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-4-(oxolan-2-yloxy)oxolan-3-yl]-oxophosphanium
• PubChem CID: 87849341
• Molecular Formula: C109H114Cl4N14O41P4+2
• Molecular Weight: 2541.88 g/mol
• Exact Mass: 2538.50
• 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;[(2R,3S,4S,5R)-5-[4-[bis(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-4-(oxolan-2-yloxy)oxolan-3-yl]-(2-chlorophenoxy)-oxophosphanium;(2-chlorophenoxy)-[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-4-(oxolan-2-yloxy)oxolan-3-yl]-oxophosphanium
• SMILES: COc1ccc(C(=O)N(C(=O)c2ccc(OC)cc2)c2ccn([C@@H]3O[C@H](CO)[C@](O)([P+](=O)Oc4ccccc4Cl)[C@H]3OC3CCCO3)c(=O)n2)cc1.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.O=c1ccn([C@@H]2O[C@H](CO)[C@](O)([P+](=O)Oc3ccccc3Cl)[C@H]2OC2CCCO2)c(=O)[nH]1
• InChI: InChI=1S/C55H59Cl2N9O20P2.C35H34ClN3O12P.C19H20ClN2O9P/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;1-46-23-13-9-21(10-14-23)31(41)39(32(42)22-11-15-24(47-2)16-12-22)28-17-18-38(34(43)37-28)33-30(50-29-8-5-19-48-29)35(44,27(20-40)49-33)52(45)51-26-7-4-3-6-25(26)36;20-11-4-1-2-5-12(11)31-32(27)19(26)13(10-23)29-17(16(19)30-15-6-3-9-28-15)22-8-7-14(24)21-18(22)25/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);3-4,6-7,9-18,27,29-30,33,40,44H,5,8,19-20H2,1-2H3;1-2,4-5,7-8,13,15-17,23,26H,3,6,9-10H2/q;+1;/p+1/t39-,40-,43?,44?,46-,47-,48+,52-,53-,55-,87?,88?;27-,29?,30+,33-,35+;13-,15?,16+,17-,19+/m111/s1
• InChIKey: LNBPRMSVSFEIII-MDGDKEBDSA-O
• XLogP: 12.90
• TPSA: 700.39 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 52
• Rotatable Bonds: 46
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2541.88
LogP ≤ 5	12.90
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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;[(2R,3S,4S,5R)-5-[4-[bis(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-4-(oxolan-2-yloxy)oxolan-3-yl]-(2-chlorophenoxy)-oxophosphanium;(2-chlorophenoxy)-[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-4-(oxolan-2-yloxy)oxolan-3-yl]-oxophosphanium?

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;[(2R,3S,4S,5R)-5-[4-[bis(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-4-(oxolan-2-yloxy)oxolan-3-yl]-(2-chlorophenoxy)-oxophosphanium;(2-chlorophenoxy)-[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-4-(oxolan-2-yloxy)oxolan-3-yl]-oxophosphanium (CID 87849341) 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;[(2R,3S,4S,5R)-5-[4-[bis(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-4-(oxolan-2-yloxy)oxolan-3-yl]-(2-chlorophenoxy)-oxophosphanium;(2-chlorophenoxy)-[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-4-(oxolan-2-yloxy)oxolan-3-yl]-oxophosphanium.

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;[(2R,3S,4S,5R)-5-[4-[bis(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-4-(oxolan-2-yloxy)oxolan-3-yl]-(2-chlorophenoxy)-oxophosphanium;(2-chlorophenoxy)-[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-4-(oxolan-2-yloxy)oxolan-3-yl]-oxophosphanium?

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;[(2R,3S,4S,5R)-5-[4-[bis(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-4-(oxolan-2-yloxy)oxolan-3-yl]-(2-chlorophenoxy)-oxophosphanium;(2-chlorophenoxy)-[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-4-(oxolan-2-yloxy)oxolan-3-yl]-oxophosphanium is COc1ccc(C(=O)N(C(=O)c2ccc(OC)cc2)c2ccn([C@@H]3O[C@H](CO)[C@](O)([P+](=O)Oc4ccccc4Cl)[C@H]3OC3CCCO3)c(=O)n2)cc1.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.O=c1ccn([C@@H]2O[C@H](CO)[C@](O)([P+](=O)Oc3ccccc3Cl)[C@H]2OC2CCCO2)c(=O)[nH]1.

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;[(2R,3S,4S,5R)-5-[4-[bis(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-4-(oxolan-2-yloxy)oxolan-3-yl]-(2-chlorophenoxy)-oxophosphanium;(2-chlorophenoxy)-[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-4-(oxolan-2-yloxy)oxolan-3-yl]-oxophosphanium?

The InChIKey is LNBPRMSVSFEIII-MDGDKEBDSA-O. The full InChI is InChI=1S/C55H59Cl2N9O20P2.C35H34ClN3O12P.C19H20ClN2O9P/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;1-46-23-13-9-21(10-14-23)31(41)39(32(42)22-11-15-24(47-2)16-12-22)28-17-18-38(34(43)37-28)33-30(50-29-8-5-19-48-29)35(44,27(20-40)49-33)52(45)51-26-7-4-3-6-25(26)36;20-11-4-1-2-5-12(11)31-32(27)19(26)13(10-23)29-17(16(19)30-15-6-3-9-28-15)22-8-7-14(24)21-18(22)25/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);3-4,6-7,9-18,27,29-30,33,40,44H,5,8,19-20H2,1-2H3;1-2,4-5,7-8,13,15-17,23,26H,3,6,9-10H2/q;+1;/p+1/t39-,40-,43?,44?,46-,47-,48+,52-,53-,55-,87?,88?;27-,29?,30+,33-,35+;13-,15?,16+,17-,19+/m111/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,3S,4S,5R)-5-[4-[bis(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-4-(oxolan-2-yloxy)oxolan-3-yl]-(2-chlorophenoxy)-oxophosphanium;(2-chlorophenoxy)-[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-4-(oxolan-2-yloxy)oxolan-3-yl]-oxophosphanium?

[(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,3S,4S,5R)-5-[4-[bis(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-4-(oxolan-2-yloxy)oxolan-3-yl]-(2-chlorophenoxy)-oxophosphanium;(2-chlorophenoxy)-[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-4-(oxolan-2-yloxy)oxolan-3-yl]-oxophosphanium has a molecular weight of 2541.88 g/mol, XLogP of 12.90, 46 rotatable bonds, 8 hydrogen bond donors, and 52 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;[(2R,3S,4S,5R)-5-[4-[bis(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-4-(oxolan-2-yloxy)oxolan-3-yl]-(2-chlorophenoxy)-oxophosphanium;(2-chlorophenoxy)-[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-4-(oxolan-2-yloxy)oxolan-3-yl]-oxophosphanium is sourced from PubChem (CID 87849341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).