[(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-[3-[(2R,4S)-2-(6-aminopurin-9-yl)-4-dihydroxyphosphinothioyloxyoxolan-3-yl]oxypropoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-methoxyoxolan-2-yl]methyl 2-hydroxyethyl hydrogen phosphate

C35H49N15O20P4S3 — CID 59187692

About [(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-[3-[(2R,4S)-2-(6-aminopurin-9-yl)-4-dihydroxyphosphinothioyloxyoxolan-3-yl]oxypropoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-methoxyoxolan-2-yl]methyl 2-hydroxyethyl hydrogen phosphate

[(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-[3-[(2R,4S)-2-(6-aminopurin-9-yl)-4-dihydroxyphosphinothioyloxyoxolan-3-yl]oxypropoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-methoxyoxolan-2-yl]methyl 2-hydroxyethyl hydrogen phosphate (PubChem CID 59187692) has the molecular formula C35H49N15O20P4S3 and a molecular weight of 1219.96 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-[3-[(2R,4S)-2-(6-aminopurin-9-yl)-4-dihydroxyphosphinothioyloxyoxolan-3-yl]oxypropoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-methoxyoxolan-2-yl]methyl 2-hydroxyethyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-[3-[(2R,4S)-2-(6-aminopurin-9-yl)-4-dihydroxyphosphinothioyloxyoxolan-3-yl]oxypropoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-methoxyoxolan-2-yl]methyl 2-hydroxyethyl hydrogen phosphate
• PubChem CID: 59187692
• Molecular Formula: C35H49N15O20P4S3
• Molecular Weight: 1219.96 g/mol
• Exact Mass: 1219.14
• IUPAC Name: [(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-[3-[(2R,4S)-2-(6-aminopurin-9-yl)-4-dihydroxyphosphinothioyloxyoxolan-3-yl]oxypropoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-methoxyoxolan-2-yl]methyl 2-hydroxyethyl hydrogen phosphate
• SMILES: CO[C@@H]1C(OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(OP(O)(=S)OCCCOC3[C@@H](OP(O)(O)=S)CO[C@H]3n3cnc4c(N)ncnc43)[C@H]2O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)OCCO
• InChI: InChI=1S/C35H49N15O20P4S3/c1-59-23-17(9-64-71(53,54)62-6-3-51)67-35(50-15-47-21-29(38)41-12-44-32(21)50)26(23)70-74(58,77)65-8-16-22(52)25(34(66-16)49-14-46-20-28(37)40-11-43-31(20)49)69-73(57,76)63-5-2-4-60-24-18(68-72(55,56)75)7-61-33(24)48-13-45-19-27(36)39-10-42-30(19)48/h10-18,22-26,33-35,51-52H,2-9H2,1H3,(H,53,54)(H,57,76)(H,58,77)(H2,36,39,42)(H2,37,40,43)(H2,38,41,44)(H2,55,56,75)/t16-,17-,18+,22+,23+,24?,25?,26?,33-,34-,35-,73?,74?/m1/s1
• InChIKey: SHCKINPZLBOESQ-WIPMAVRKSA-N
• XLogP: -1.32
• TPSA: 478.30 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 33
• Rotatable Bonds: 25
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1219.96
LogP ≤ 5	-1.32
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	33

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,3S,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-[3-[(2R,4S)-2-(6-aminopurin-9-yl)-4-dihydroxyphosphinothioyloxyoxolan-3-yl]oxypropoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-methoxyoxolan-2-yl]methyl 2-hydroxyethyl hydrogen phosphate?

The IUPAC name of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-[3-[(2R,4S)-2-(6-aminopurin-9-yl)-4-dihydroxyphosphinothioyloxyoxolan-3-yl]oxypropoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-methoxyoxolan-2-yl]methyl 2-hydroxyethyl hydrogen phosphate (CID 59187692) is [(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-[3-[(2R,4S)-2-(6-aminopurin-9-yl)-4-dihydroxyphosphinothioyloxyoxolan-3-yl]oxypropoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-methoxyoxolan-2-yl]methyl 2-hydroxyethyl hydrogen phosphate.

What is the SMILES notation for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-[3-[(2R,4S)-2-(6-aminopurin-9-yl)-4-dihydroxyphosphinothioyloxyoxolan-3-yl]oxypropoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-methoxyoxolan-2-yl]methyl 2-hydroxyethyl hydrogen phosphate?

The canonical SMILES for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-[3-[(2R,4S)-2-(6-aminopurin-9-yl)-4-dihydroxyphosphinothioyloxyoxolan-3-yl]oxypropoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-methoxyoxolan-2-yl]methyl 2-hydroxyethyl hydrogen phosphate is CO[C@@H]1C(OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(OP(O)(=S)OCCCOC3[C@@H](OP(O)(O)=S)CO[C@H]3n3cnc4c(N)ncnc43)[C@H]2O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)OCCO.

What is the InChIKey of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-[3-[(2R,4S)-2-(6-aminopurin-9-yl)-4-dihydroxyphosphinothioyloxyoxolan-3-yl]oxypropoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-methoxyoxolan-2-yl]methyl 2-hydroxyethyl hydrogen phosphate?

The InChIKey is SHCKINPZLBOESQ-WIPMAVRKSA-N. The full InChI is InChI=1S/C35H49N15O20P4S3/c1-59-23-17(9-64-71(53,54)62-6-3-51)67-35(50-15-47-21-29(38)41-12-44-32(21)50)26(23)70-74(58,77)65-8-16-22(52)25(34(66-16)49-14-46-20-28(37)40-11-43-31(20)49)69-73(57,76)63-5-2-4-60-24-18(68-72(55,56)75)7-61-33(24)48-13-45-19-27(36)39-10-42-30(19)48/h10-18,22-26,33-35,51-52H,2-9H2,1H3,(H,53,54)(H,57,76)(H,58,77)(H2,36,39,42)(H2,37,40,43)(H2,38,41,44)(H2,55,56,75)/t16-,17-,18+,22+,23+,24?,25?,26?,33-,34-,35-,73?,74?/m1/s1.

What are the key properties of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-[3-[(2R,4S)-2-(6-aminopurin-9-yl)-4-dihydroxyphosphinothioyloxyoxolan-3-yl]oxypropoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-methoxyoxolan-2-yl]methyl 2-hydroxyethyl hydrogen phosphate?

[(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-[3-[(2R,4S)-2-(6-aminopurin-9-yl)-4-dihydroxyphosphinothioyloxyoxolan-3-yl]oxypropoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-methoxyoxolan-2-yl]methyl 2-hydroxyethyl hydrogen phosphate has a molecular weight of 1219.96 g/mol, XLogP of -1.32, 25 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-[3-[(2R,4S)-2-(6-aminopurin-9-yl)-4-dihydroxyphosphinothioyloxyoxolan-3-yl]oxypropoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-methoxyoxolan-2-yl]methyl 2-hydroxyethyl hydrogen phosphate is sourced from PubChem (CID 59187692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).