2-[2-[2-[2-[2-[2-[[(2R,3S,4R,5R)-5-[6-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]purin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
C48H77N13O24P2S — CID 135620597
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[2-[2-[2-[2-[2-[[(2R,3S,4R,5R)-5-[6-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]purin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILESNc1nc2ncn([C@@H]3O[C@H](COP(=O)(O)OCCOCCOCCOCCOCCOCCOP(=O)(O)OC[C@H]4O[C@@H](n5cnc6ncnc(NCCOCCOCCNC(=O)CCCC[C@@H]7SC[C@@H]8NC(=O)N[C@@H]87)c65)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2c(=O)[nH]1
InChIInChI=1S/C48H77N13O24P2S/c49-47-58-43-36(44(67)59-47)61(28-55-43)46-40(66)38(64)31(85-46)24-83-87(71,72)81-22-20-79-18-16-77-14-12-75-11-13-76-15-17-78-19-21-80-86(69,70)82-23-30-37(63)39(65)45(84-30)60-27-54-42-35(60)41(52-26-53-42)51-6-8-74-10-9-73-7-5-50-33(62)4-2-1-3-32-34-29(25-88-32)56-48(68)57-34/h26-32,34,37-40,45-46,63-66H,1-25H2,(H,50,62)(H,69,70)(H,71,72)(H,51,52,53)(H2,56,57,68)(H3,49,58,59,67)/t29-,30+,31+,32-,34-,37+,38+,39+,40+,45+,46+/m0/s1
InChIKeyMSRMBEPUZQLLKV-NKXZSFLLSA-N
MW1314.23 g/mol
LogP-2.58
Rot. Bonds43
About 2-[2-[2-[2-[2-[2-[[(2R,3S,4R,5R)-5-[6-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]purin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
2-[2-[2-[2-[2-[2-[[(2R,3S,4R,5R)-5-[6-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]purin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 135620597) has the molecular formula C48H77N13O24P2S and a molecular weight of 1314.23 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[2-[[(2R,3S,4R,5R)-5-[6-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]purin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.
Molecular Properties
| Compound Name | 2-[2-[2-[2-[2-[2-[[(2R,3S,4R,5R)-5-[6-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]purin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate |
|---|---|
| PubChem CID | 135620597 |
| Molecular Formula | C48H77N13O24P2S |
| Molecular Weight | 1314.23 g/mol |
| Exact Mass | 1313.44 |
| IUPAC Name | 2-[2-[2-[2-[2-[2-[[(2R,3S,4R,5R)-5-[6-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]purin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate |
| SMILES | Nc1nc2ncn([C@@H]3O[C@H](COP(=O)(O)OCCOCCOCCOCCOCCOCCOP(=O)(O)OC[C@H]4O[C@@H](n5cnc6ncnc(NCCOCCOCCNC(=O)CCCC[C@@H]7SC[C@@H]8NC(=O)N[C@@H]87)c65)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2c(=O)[nH]1 |
| InChI | InChI=1S/C48H77N13O24P2S/c49-47-58-43-36(44(67)59-47)61(28-55-43)46-40(66)38(64)31(85-46)24-83-87(71,72)81-22-20-79-18-16-77-14-12-75-11-13-76-15-17-78-19-21-80-86(69,70)82-23-30-37(63)39(65)45(84-30)60-27-54-42-35(60)41(52-26-53-42)51-6-8-74-10-9-73-7-5-50-33(62)4-2-1-3-32-34-29(25-88-32)56-48(68)57-34/h26-32,34,37-40,45-46,63-66H,1-25H2,(H,50,62)(H,69,70)(H,71,72)(H,51,52,53)(H2,56,57,68)(H3,49,58,59,67)/t29-,30+,31+,32-,34-,37+,38+,39+,40+,45+,46+/m0/s1 |
| InChIKey | MSRMBEPUZQLLKV-NKXZSFLLSA-N |
| XLogP | -2.58 |
| TPSA | 490.96 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 43 |
| Heavy Atoms | 88 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1314.23 |
| LogP ≤ 5 | -2.58 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 32 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-[2-[2-[2-[2-[2-[[(2R,3S,4R,5R)-5-[6-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]purin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
The IUPAC name of 2-[2-[2-[2-[2-[2-[[(2R,3S,4R,5R)-5-[6-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]purin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 135620597) is 2-[2-[2-[2-[2-[2-[[(2R,3S,4R,5R)-5-[6-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]purin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for 2-[2-[2-[2-[2-[2-[[(2R,3S,4R,5R)-5-[6-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]purin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for 2-[2-[2-[2-[2-[2-[[(2R,3S,4R,5R)-5-[6-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]purin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is Nc1nc2ncn([C@@H]3O[C@H](COP(=O)(O)OCCOCCOCCOCCOCCOCCOP(=O)(O)OC[C@H]4O[C@@H](n5cnc6ncnc(NCCOCCOCCNC(=O)CCCC[C@@H]7SC[C@@H]8NC(=O)N[C@@H]87)c65)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2c(=O)[nH]1.
What is the InChIKey of 2-[2-[2-[2-[2-[2-[[(2R,3S,4R,5R)-5-[6-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]purin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is MSRMBEPUZQLLKV-NKXZSFLLSA-N. The full InChI is InChI=1S/C48H77N13O24P2S/c49-47-58-43-36(44(67)59-47)61(28-55-43)46-40(66)38(64)31(85-46)24-83-87(71,72)81-22-20-79-18-16-77-14-12-75-11-13-76-15-17-78-19-21-80-86(69,70)82-23-30-37(63)39(65)45(84-30)60-27-54-42-35(60)41(52-26-53-42)51-6-8-74-10-9-73-7-5-50-33(62)4-2-1-3-32-34-29(25-88-32)56-48(68)57-34/h26-32,34,37-40,45-46,63-66H,1-25H2,(H,50,62)(H,69,70)(H,71,72)(H,51,52,53)(H2,56,57,68)(H3,49,58,59,67)/t29-,30+,31+,32-,34-,37+,38+,39+,40+,45+,46+/m0/s1.
What are the key properties of 2-[2-[2-[2-[2-[2-[[(2R,3S,4R,5R)-5-[6-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]purin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
2-[2-[2-[2-[2-[2-[[(2R,3S,4R,5R)-5-[6-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]purin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 1314.23 g/mol, XLogP of -2.58, 43 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-[2-[[(2R,3S,4R,5R)-5-[6-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]purin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 135620597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 135620597 — identifiers, structure, computed properties (public domain)
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