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

C32H42N15O18P3S2 — CID 88910848

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

[(2R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methyl 2-hydroxyethyl hydrogen phosphate (PubChem CID 88910848) has the molecular formula C32H42N15O18P3S2 and a molecular weight of 1081.83 g/mol. Its IUPAC name is [(2R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methyl 2-hydroxyethyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methyl 2-hydroxyethyl hydrogen phosphate
• PubChem CID: 88910848
• Molecular Formula: C32H42N15O18P3S2
• Molecular Weight: 1081.83 g/mol
• Exact Mass: 1081.15
• IUPAC Name: [(2R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methyl 2-hydroxyethyl hydrogen phosphate
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(O)(=S)OC2C(O)[C@@H](COP(O)(=S)OC3C(O)[C@@H](COP(=O)(O)OCCO)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)C(O)C1O
• InChI: InChI=1S/C32H42N15O18P3S2/c33-24-15-27(39-6-36-24)45(9-42-15)30-21(52)18(49)12(61-30)4-59-67(55,69)65-23-20(51)14(63-32(23)47-11-44-17-26(35)38-8-41-29(17)47)5-60-68(56,70)64-22-19(50)13(3-58-66(53,54)57-2-1-48)62-31(22)46-10-43-16-25(34)37-7-40-28(16)46/h6-14,18-23,30-32,48-52H,1-5H2,(H,53,54)(H,55,69)(H,56,70)(H2,33,36,39)(H2,34,37,40)(H2,35,38,41)/t12-,13-,14-,18?,19?,20?,21?,22?,23?,30-,31-,32-,67?,68?/m1/s1
• InChIKey: QUSJKHRSOHVLFM-CSEOBPPKSA-N
• XLogP: -3.25
• TPSA: 470.84 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 32
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1081.83
LogP ≤ 5	-3.25
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methyl 2-hydroxyethyl hydrogen phosphate?

The IUPAC name of [(2R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methyl 2-hydroxyethyl hydrogen phosphate (CID 88910848) is [(2R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methyl 2-hydroxyethyl hydrogen phosphate.

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

The canonical SMILES for [(2R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methyl 2-hydroxyethyl hydrogen phosphate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(O)(=S)OC2C(O)[C@@H](COP(O)(=S)OC3C(O)[C@@H](COP(=O)(O)OCCO)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)C(O)C1O.

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

The InChIKey is QUSJKHRSOHVLFM-CSEOBPPKSA-N. The full InChI is InChI=1S/C32H42N15O18P3S2/c33-24-15-27(39-6-36-24)45(9-42-15)30-21(52)18(49)12(61-30)4-59-67(55,69)65-23-20(51)14(63-32(23)47-11-44-17-26(35)38-8-41-29(17)47)5-60-68(56,70)64-22-19(50)13(3-58-66(53,54)57-2-1-48)62-31(22)46-10-43-16-25(34)37-7-40-28(16)46/h6-14,18-23,30-32,48-52H,1-5H2,(H,53,54)(H,55,69)(H,56,70)(H2,33,36,39)(H2,34,37,40)(H2,35,38,41)/t12-,13-,14-,18?,19?,20?,21?,22?,23?,30-,31-,32-,67?,68?/m1/s1.

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

[(2R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methyl 2-hydroxyethyl hydrogen phosphate has a molecular weight of 1081.83 g/mol, XLogP of -3.25, 19 rotatable bonds, 11 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methyl 2-hydroxyethyl hydrogen phosphate is sourced from PubChem (CID 88910848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).