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

C31H40N15O17P3S — CID 50899278

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

[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(2-dihydroxyphosphinothioylethyl)-4-hydroxyoxolan-3-yl] hydrogen phosphate (PubChem CID 50899278) has the molecular formula C31H40N15O17P3S and a molecular weight of 1019.74 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(2-dihydroxyphosphinothioylethyl)-4-hydroxyoxolan-3-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(2-dihydroxyphosphinothioylethyl)-4-hydroxyoxolan-3-yl] hydrogen phosphate
• PubChem CID: 50899278
• Molecular Formula: C31H40N15O17P3S
• Molecular Weight: 1019.74 g/mol
• Exact Mass: 1019.17
• IUPAC Name: [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(2-dihydroxyphosphinothioylethyl)-4-hydroxyoxolan-3-yl] hydrogen phosphate
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](CCP(O)(O)=S)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C31H40N15O17P3S/c32-23-14-26(38-5-35-23)44(8-41-14)29-20(50)17(47)12(60-29)3-57-65(53,54)63-22-19(49)13(61-31(22)46-10-43-16-25(34)37-7-40-28(16)46)4-58-66(55,56)62-21-18(48)11(1-2-64(51,52)67)59-30(21)45-9-42-15-24(33)36-6-39-27(15)45/h5-13,17-22,29-31,47-50H,1-4H2,(H,53,54)(H,55,56)(H2,32,35,38)(H2,33,36,39)(H2,34,37,40)(H2,51,52,67)/t11-,12-,13-,17-,18-,19-,20-,21-,22-,29-,30-,31-/m1/s1
• InChIKey: ZEOIRBJXUGPDHK-RKTALREWSA-N
• XLogP: -2.92
• TPSA: 469.45 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 29
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.74
LogP ≤ 5	-2.92
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(2-dihydroxyphosphinothioylethyl)-4-hydroxyoxolan-3-yl] hydrogen phosphate (CID 50899278) is [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(2-dihydroxyphosphinothioylethyl)-4-hydroxyoxolan-3-yl] hydrogen phosphate.

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

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

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

The InChIKey is ZEOIRBJXUGPDHK-RKTALREWSA-N. The full InChI is InChI=1S/C31H40N15O17P3S/c32-23-14-26(38-5-35-23)44(8-41-14)29-20(50)17(47)12(60-29)3-57-65(53,54)63-22-19(49)13(61-31(22)46-10-43-16-25(34)37-7-40-28(16)46)4-58-66(55,56)62-21-18(48)11(1-2-64(51,52)67)59-30(21)45-9-42-15-24(33)36-6-39-27(15)45/h5-13,17-22,29-31,47-50H,1-4H2,(H,53,54)(H,55,56)(H2,32,35,38)(H2,33,36,39)(H2,34,37,40)(H2,51,52,67)/t11-,12-,13-,17-,18-,19-,20-,21-,22-,29-,30-,31-/m1/s1.

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

[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(2-dihydroxyphosphinothioylethyl)-4-hydroxyoxolan-3-yl] hydrogen phosphate has a molecular weight of 1019.74 g/mol, XLogP of -2.92, 16 rotatable bonds, 11 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(2-dihydroxyphosphinothioylethyl)-4-hydroxyoxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 50899278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).