[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-4-[[3-[2-[1-[6-[2-[7-[4-(1,5-dichloropentan-3-yl)phenyl]-4-oxoheptoxy]ethoxy]-4-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate

C51H77Cl2N8O22P3S — CID 58107662

About [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-4-[[3-[2-[1-[6-[2-[7-[4-(1,5-dichloropentan-3-yl)phenyl]-4-oxoheptoxy]ethoxy]-4-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate

[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-4-[[3-[2-[1-[6-[2-[7-[4-(1,5-dichloropentan-3-yl)phenyl]-4-oxoheptoxy]ethoxy]-4-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate (PubChem CID 58107662) has the molecular formula C51H77Cl2N8O22P3S and a molecular weight of 1350.11 g/mol. Its IUPAC name is [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-4-[[3-[2-[1-[6-[2-[7-[4-(1,5-dichloropentan-3-yl)phenyl]-4-oxoheptoxy]ethoxy]-4-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-4-[[3-[2-[1-[6-[2-[7-[4-(1,5-dichloropentan-3-yl)phenyl]-4-oxoheptoxy]ethoxy]-4-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
• PubChem CID: 58107662
• Molecular Formula: C51H77Cl2N8O22P3S
• Molecular Weight: 1350.11 g/mol
• Exact Mass: 1348.35
• IUPAC Name: [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-4-[[3-[2-[1-[6-[2-[7-[4-(1,5-dichloropentan-3-yl)phenyl]-4-oxoheptoxy]ethoxy]-4-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
• SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)C1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC1CC(=O)N(CCCC(=O)CCOCCOCCCC(=O)CCCc2ccc(C(CCCl)CCCl)cc2)C1=O
• InChI: InChI=1S/C51H77Cl2N8O22P3S/c1-51(2,30-80-86(75,76)83-85(73,74)79-29-38-44(82-84(70,71)72)43(66)50(81-38)61-32-59-42-46(54)57-31-58-47(42)61)45(67)48(68)56-20-16-40(64)55-21-27-87-39-28-41(65)60(49(39)69)22-4-8-37(63)17-24-78-26-25-77-23-5-9-36(62)7-3-6-33-10-12-34(13-11-33)35(14-18-52)15-19-53/h10-13,31-32,35,38-39,43-45,50,66-67H,3-9,14-30H2,1-2H3,(H,55,64)(H,56,68)(H,73,74)(H,75,76)(H2,54,57,58)(H2,70,71,72)/t38-,39?,43+,44?,45+,50-/m1/s1
• InChIKey: XPXORGGWLXRMMV-QXDOCGIHSA-N
• XLogP: 3.75
• TPSA: 436.54 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 43
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1350.11
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-4-[[3-[2-[1-[6-[2-[7-[4-(1,5-dichloropentan-3-yl)phenyl]-4-oxoheptoxy]ethoxy]-4-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate?

The IUPAC name of [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-4-[[3-[2-[1-[6-[2-[7-[4-(1,5-dichloropentan-3-yl)phenyl]-4-oxoheptoxy]ethoxy]-4-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate (CID 58107662) is [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-4-[[3-[2-[1-[6-[2-[7-[4-(1,5-dichloropentan-3-yl)phenyl]-4-oxoheptoxy]ethoxy]-4-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate.

What is the SMILES notation for [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-4-[[3-[2-[1-[6-[2-[7-[4-(1,5-dichloropentan-3-yl)phenyl]-4-oxoheptoxy]ethoxy]-4-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate?

The canonical SMILES for [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-4-[[3-[2-[1-[6-[2-[7-[4-(1,5-dichloropentan-3-yl)phenyl]-4-oxoheptoxy]ethoxy]-4-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate is CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)C1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC1CC(=O)N(CCCC(=O)CCOCCOCCCC(=O)CCCc2ccc(C(CCCl)CCCl)cc2)C1=O.

What is the InChIKey of [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-4-[[3-[2-[1-[6-[2-[7-[4-(1,5-dichloropentan-3-yl)phenyl]-4-oxoheptoxy]ethoxy]-4-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate?

The InChIKey is XPXORGGWLXRMMV-QXDOCGIHSA-N. The full InChI is InChI=1S/C51H77Cl2N8O22P3S/c1-51(2,30-80-86(75,76)83-85(73,74)79-29-38-44(82-84(70,71)72)43(66)50(81-38)61-32-59-42-46(54)57-31-58-47(42)61)45(67)48(68)56-20-16-40(64)55-21-27-87-39-28-41(65)60(49(39)69)22-4-8-37(63)17-24-78-26-25-77-23-5-9-36(62)7-3-6-33-10-12-34(13-11-33)35(14-18-52)15-19-53/h10-13,31-32,35,38-39,43-45,50,66-67H,3-9,14-30H2,1-2H3,(H,55,64)(H,56,68)(H,73,74)(H,75,76)(H2,54,57,58)(H2,70,71,72)/t38-,39?,43+,44?,45+,50-/m1/s1.

What are the key properties of [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-4-[[3-[2-[1-[6-[2-[7-[4-(1,5-dichloropentan-3-yl)phenyl]-4-oxoheptoxy]ethoxy]-4-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate?

[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-4-[[3-[2-[1-[6-[2-[7-[4-(1,5-dichloropentan-3-yl)phenyl]-4-oxoheptoxy]ethoxy]-4-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate has a molecular weight of 1350.11 g/mol, XLogP of 3.75, 43 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-4-[[3-[2-[1-[6-[2-[7-[4-(1,5-dichloropentan-3-yl)phenyl]-4-oxoheptoxy]ethoxy]-4-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate is sourced from PubChem (CID 58107662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).