[(2R,3S,4R,5R)-5-(6-aminopurin-7-yl)-2-[[[(2R,3R,4R,5R)-2-(6-aminopurin-7-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-7-yl)-4-(2,2-dimethylpropanoyloxymethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2,2-dimethylpropanoyloxymethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxymethyl 2,2-dimethylpropanoate

C48H70N15O31P5 — CID 73350701

About [(2R,3S,4R,5R)-5-(6-aminopurin-7-yl)-2-[[[(2R,3R,4R,5R)-2-(6-aminopurin-7-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-7-yl)-4-(2,2-dimethylpropanoyloxymethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2,2-dimethylpropanoyloxymethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxymethyl 2,2-dimethylpropanoate

[(2R,3S,4R,5R)-5-(6-aminopurin-7-yl)-2-[[[(2R,3R,4R,5R)-2-(6-aminopurin-7-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-7-yl)-4-(2,2-dimethylpropanoyloxymethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2,2-dimethylpropanoyloxymethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 73350701) has the molecular formula C48H70N15O31P5 and a molecular weight of 1508.03 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-aminopurin-7-yl)-2-[[[(2R,3R,4R,5R)-2-(6-aminopurin-7-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-7-yl)-4-(2,2-dimethylpropanoyloxymethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2,2-dimethylpropanoyloxymethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(6-aminopurin-7-yl)-2-[[[(2R,3R,4R,5R)-2-(6-aminopurin-7-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-7-yl)-4-(2,2-dimethylpropanoyloxymethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2,2-dimethylpropanoyloxymethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 73350701
• Molecular Formula: C48H70N15O31P5
• Molecular Weight: 1508.03 g/mol
• Exact Mass: 1507.31
• IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-7-yl)-2-[[[(2R,3R,4R,5R)-2-(6-aminopurin-7-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-7-yl)-4-(2,2-dimethylpropanoyloxymethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2,2-dimethylpropanoyloxymethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxymethyl 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OCO[C@H]1[C@@H](O)[C@H](n2cnc3ncnc(N)c32)O[C@@H]1COP(=O)(O)O[C@@H]1[C@H](OCOC(=O)C(C)(C)C)[C@@H](COP(=O)(O)O[C@@H]2[C@H](OCOC(=O)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]2n2cnc3ncnc(N)c32)O[C@H]1n1cnc2ncnc(N)c21
• InChI: InChI=1S/C48H70N15O31P5/c1-46(2,3)43(65)82-19-79-29-22(88-40(28(29)64)61-16-58-37-25(61)34(49)52-13-55-37)10-85-96(71,72)91-32-30(80-20-83-44(66)47(4,5)6)23(89-41(32)62-17-59-38-26(62)35(50)53-14-56-38)11-86-97(73,74)92-33-31(81-21-84-45(67)48(7,8)9)24(12-87-98(75,76)94-99(77,78)93-95(68,69)70)90-42(33)63-18-60-39-27(63)36(51)54-15-57-39/h13-18,22-24,28-33,40-42,64H,10-12,19-21H2,1-9H3,(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H2,49,52,55)(H2,50,53,56)(H2,51,54,57)(H2,68,69,70)/t22-,23-,24-,28-,29-,30-,31-,32-,33-,40-,41-,42-/m1/s1
• InChIKey: AWVBHWYDJPPLHH-WLTVTEBQSA-N
• XLogP: 1.45
• TPSA: 634.71 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 40
• Rotatable Bonds: 29
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1508.03
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-7-yl)-2-[[[(2R,3R,4R,5R)-2-(6-aminopurin-7-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-7-yl)-4-(2,2-dimethylpropanoyloxymethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2,2-dimethylpropanoyloxymethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-7-yl)-2-[[[(2R,3R,4R,5R)-2-(6-aminopurin-7-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-7-yl)-4-(2,2-dimethylpropanoyloxymethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2,2-dimethylpropanoyloxymethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxymethyl 2,2-dimethylpropanoate (CID 73350701) is [(2R,3S,4R,5R)-5-(6-aminopurin-7-yl)-2-[[[(2R,3R,4R,5R)-2-(6-aminopurin-7-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-7-yl)-4-(2,2-dimethylpropanoyloxymethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2,2-dimethylpropanoyloxymethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-aminopurin-7-yl)-2-[[[(2R,3R,4R,5R)-2-(6-aminopurin-7-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-7-yl)-4-(2,2-dimethylpropanoyloxymethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2,2-dimethylpropanoyloxymethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for [(2R,3S,4R,5R)-5-(6-aminopurin-7-yl)-2-[[[(2R,3R,4R,5R)-2-(6-aminopurin-7-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-7-yl)-4-(2,2-dimethylpropanoyloxymethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2,2-dimethylpropanoyloxymethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCO[C@H]1[C@@H](O)[C@H](n2cnc3ncnc(N)c32)O[C@@H]1COP(=O)(O)O[C@@H]1[C@H](OCOC(=O)C(C)(C)C)[C@@H](COP(=O)(O)O[C@@H]2[C@H](OCOC(=O)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]2n2cnc3ncnc(N)c32)O[C@H]1n1cnc2ncnc(N)c21.

What is the InChIKey of [(2R,3S,4R,5R)-5-(6-aminopurin-7-yl)-2-[[[(2R,3R,4R,5R)-2-(6-aminopurin-7-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-7-yl)-4-(2,2-dimethylpropanoyloxymethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2,2-dimethylpropanoyloxymethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxymethyl 2,2-dimethylpropanoate?

The InChIKey is AWVBHWYDJPPLHH-WLTVTEBQSA-N. The full InChI is InChI=1S/C48H70N15O31P5/c1-46(2,3)43(65)82-19-79-29-22(88-40(28(29)64)61-16-58-37-25(61)34(49)52-13-55-37)10-85-96(71,72)91-32-30(80-20-83-44(66)47(4,5)6)23(89-41(32)62-17-59-38-26(62)35(50)53-14-56-38)11-86-97(73,74)92-33-31(81-21-84-45(67)48(7,8)9)24(12-87-98(75,76)94-99(77,78)93-95(68,69)70)90-42(33)63-18-60-39-27(63)36(51)54-15-57-39/h13-18,22-24,28-33,40-42,64H,10-12,19-21H2,1-9H3,(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H2,49,52,55)(H2,50,53,56)(H2,51,54,57)(H2,68,69,70)/t22-,23-,24-,28-,29-,30-,31-,32-,33-,40-,41-,42-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(6-aminopurin-7-yl)-2-[[[(2R,3R,4R,5R)-2-(6-aminopurin-7-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-7-yl)-4-(2,2-dimethylpropanoyloxymethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2,2-dimethylpropanoyloxymethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxymethyl 2,2-dimethylpropanoate?

[(2R,3S,4R,5R)-5-(6-aminopurin-7-yl)-2-[[[(2R,3R,4R,5R)-2-(6-aminopurin-7-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-7-yl)-4-(2,2-dimethylpropanoyloxymethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2,2-dimethylpropanoyloxymethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 1508.03 g/mol, XLogP of 1.45, 29 rotatable bonds, 10 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(6-aminopurin-7-yl)-2-[[[(2R,3R,4R,5R)-2-(6-aminopurin-7-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-7-yl)-4-(2,2-dimethylpropanoyloxymethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-(2,2-dimethylpropanoyloxymethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 73350701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).