[(2R,3S,4R)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxolan-3-yl] hexanoate

C21H33N5O15P2 — CID 53475137

About [(2R,3S,4R)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxolan-3-yl] hexanoate

[(2R,3S,4R)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxolan-3-yl] hexanoate (PubChem CID 53475137) has the molecular formula C21H33N5O15P2 and a molecular weight of 657.46 g/mol. Its IUPAC name is [(2R,3S,4R)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxolan-3-yl] hexanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxolan-3-yl] hexanoate
• PubChem CID: 53475137
• Molecular Formula: C21H33N5O15P2
• Molecular Weight: 657.46 g/mol
• Exact Mass: 657.14
• IUPAC Name: [(2R,3S,4R)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxolan-3-yl] hexanoate
• SMILES: CCCCCC(=O)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)OC(O)[C@@H]1O
• InChI: InChI=1S/C21H33N5O15P2/c1-2-3-4-5-12(27)40-17-11(39-21(31)16(17)30)7-37-43(34,35)41-42(32,33)36-6-10-14(28)15(29)20(38-10)26-9-25-13-18(22)23-8-24-19(13)26/h8-11,14-17,20-21,28-31H,2-7H2,1H3,(H,32,33)(H,34,35)(H2,22,23,24)/t10-,11-,14-,15-,16-,17-,20-,21?/m1/s1
• InChIKey: OGICDBUGWZYQKF-XOIFJVBMSA-N
• XLogP: -1.15
• TPSA: 297.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	657.46
LogP ≤ 5	-1.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

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,4R)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxolan-3-yl] hexanoate?

The IUPAC name of [(2R,3S,4R)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxolan-3-yl] hexanoate (CID 53475137) is [(2R,3S,4R)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxolan-3-yl] hexanoate.

What is the SMILES notation for [(2R,3S,4R)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxolan-3-yl] hexanoate?

The canonical SMILES for [(2R,3S,4R)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxolan-3-yl] hexanoate is CCCCCC(=O)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)OC(O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4R)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxolan-3-yl] hexanoate?

The InChIKey is OGICDBUGWZYQKF-XOIFJVBMSA-N. The full InChI is InChI=1S/C21H33N5O15P2/c1-2-3-4-5-12(27)40-17-11(39-21(31)16(17)30)7-37-43(34,35)41-42(32,33)36-6-10-14(28)15(29)20(38-10)26-9-25-13-18(22)23-8-24-19(13)26/h8-11,14-17,20-21,28-31H,2-7H2,1H3,(H,32,33)(H,34,35)(H2,22,23,24)/t10-,11-,14-,15-,16-,17-,20-,21?/m1/s1.

What are the key properties of [(2R,3S,4R)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxolan-3-yl] hexanoate?

[(2R,3S,4R)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxolan-3-yl] hexanoate has a molecular weight of 657.46 g/mol, XLogP of -1.15, 14 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxolan-3-yl] hexanoate is sourced from PubChem (CID 53475137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).