[(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)-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-(2,2-dimethylpropanoyloxymethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxymethyl 2,2-dimethylpropanoate

C64H92N20O39P6 — CID 73356728

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)-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-(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)-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-(2,2-dimethylpropanoyloxymethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 73356728) has the molecular formula C64H92N20O39P6 and a molecular weight of 1951.38 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)-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-(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)-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-(2,2-dimethylpropanoyloxymethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 73356728
• Molecular Formula: C64H92N20O39P6
• Molecular Weight: 1951.38 g/mol
• Exact Mass: 1950.43
• 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)-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-(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)O[C@@H]3[C@H](OCOC(=O)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]3n3cnc4ncnc(N)c43)O[C@H]2n2cnc3ncnc(N)c32)O[C@H]1n1cnc2ncnc(N)c21
• InChI: InChI=1S/C64H92N20O39P6/c1-61(2,3)57(86)107-25-103-38-29(115-53(37(38)85)81-21-77-49-33(81)45(65)69-17-73-49)13-111-125(93,94)119-42-39(104-26-108-58(87)62(4,5)6)30(116-54(42)82-22-78-50-34(82)46(66)70-18-74-50)14-112-126(95,96)120-43-40(105-27-109-59(88)63(7,8)9)31(117-55(43)83-23-79-51-35(83)47(67)71-19-75-51)15-113-127(97,98)121-44-41(106-28-110-60(89)64(10,11)12)32(16-114-128(99,100)123-129(101,102)122-124(90,91)92)118-56(44)84-24-80-52-36(84)48(68)72-20-76-52/h17-24,29-32,37-44,53-56,85H,13-16,25-28H2,1-12H3,(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H,101,102)(H2,65,69,73)(H2,66,70,74)(H2,67,71,75)(H2,68,72,76)(H2,90,91,92)/t29-,30-,31-,32-,37-,38-,39-,40-,41-,42-,43-,44-,53-,54-,55-,56-/m1/s1
• InChIKey: ZGZOHSWPKRSAKP-IJPNEKOLSA-N
• XLogP: 2.20
• TPSA: 804.85 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 52
• Rotatable Bonds: 38
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1951.38
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	52

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)-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-(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)-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-(2,2-dimethylpropanoyloxymethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxymethyl 2,2-dimethylpropanoate (CID 73356728) 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)-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-(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)-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-(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)-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-(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)O[C@@H]3[C@H](OCOC(=O)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]3n3cnc4ncnc(N)c43)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)-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-(2,2-dimethylpropanoyloxymethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxymethyl 2,2-dimethylpropanoate?

The InChIKey is ZGZOHSWPKRSAKP-IJPNEKOLSA-N. The full InChI is InChI=1S/C64H92N20O39P6/c1-61(2,3)57(86)107-25-103-38-29(115-53(37(38)85)81-21-77-49-33(81)45(65)69-17-73-49)13-111-125(93,94)119-42-39(104-26-108-58(87)62(4,5)6)30(116-54(42)82-22-78-50-34(82)46(66)70-18-74-50)14-112-126(95,96)120-43-40(105-27-109-59(88)63(7,8)9)31(117-55(43)83-23-79-51-35(83)47(67)71-19-75-51)15-113-127(97,98)121-44-41(106-28-110-60(89)64(10,11)12)32(16-114-128(99,100)123-129(101,102)122-124(90,91)92)118-56(44)84-24-80-52-36(84)48(68)72-20-76-52/h17-24,29-32,37-44,53-56,85H,13-16,25-28H2,1-12H3,(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H,101,102)(H2,65,69,73)(H2,66,70,74)(H2,67,71,75)(H2,68,72,76)(H2,90,91,92)/t29-,30-,31-,32-,37-,38-,39-,40-,41-,42-,43-,44-,53-,54-,55-,56-/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)-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-(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)-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-(2,2-dimethylpropanoyloxymethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 1951.38 g/mol, XLogP of 2.20, 38 rotatable bonds, 12 hydrogen bond donors, and 52 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)-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-(2,2-dimethylpropanoyloxymethoxy)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 73356728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).