4-amino-1-[(2R,5R)-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidin-2-one

C33H45N13O11P2S2 — CID 159827760

About 4-amino-1-[(2R,5R)-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidin-2-one

4-amino-1-[(2R,5R)-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidin-2-one (PubChem CID 159827760) has the molecular formula C33H45N13O11P2S2 and a molecular weight of 925.88 g/mol. Its IUPAC name is 4-amino-1-[(2R,5R)-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[(2R,5R)-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidin-2-one
• PubChem CID: 159827760
• Molecular Formula: C33H45N13O11P2S2
• Molecular Weight: 925.88 g/mol
• Exact Mass: 925.23
• IUPAC Name: 4-amino-1-[(2R,5R)-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidin-2-one
• SMILES: CC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](C)C1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)CC1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](C)C1O
• InChI: InChI=1S/C33H45N13O11P2S2/c1-5-17-25(16(4)32(54-17)46-13-42-23-28(36)38-11-40-30(23)46)57-59(50,61)51-8-19-18(6-21(53-19)44-7-14(2)26(34)43-33(44)48)56-58(49,60)52-9-20-24(47)15(3)31(55-20)45-12-41-22-27(35)37-10-39-29(22)45/h7,10-13,15-21,24-25,31-32,47H,5-6,8-9H2,1-4H3,(H,49,60)(H,50,61)(H2,34,43,48)(H2,35,37,39)(H2,36,38,40)/t15-,16-,17+,18?,19+,20+,21+,24?,25?,31+,32+,58?,59?/m0/s1
• InChIKey: LYZHLNWOZIILHX-FATSWCJJSA-N
• XLogP: 1.34
• TPSA: 325.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.88
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,5R)-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidin-2-one?

The IUPAC name of 4-amino-1-[(2R,5R)-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidin-2-one (CID 159827760) is 4-amino-1-[(2R,5R)-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidin-2-one.

What is the SMILES notation for 4-amino-1-[(2R,5R)-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidin-2-one?

The canonical SMILES for 4-amino-1-[(2R,5R)-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidin-2-one is CC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](C)C1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)CC1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](C)C1O.

What is the InChIKey of 4-amino-1-[(2R,5R)-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidin-2-one?

The InChIKey is LYZHLNWOZIILHX-FATSWCJJSA-N. The full InChI is InChI=1S/C33H45N13O11P2S2/c1-5-17-25(16(4)32(54-17)46-13-42-23-28(36)38-11-40-30(23)46)57-59(50,61)51-8-19-18(6-21(53-19)44-7-14(2)26(34)43-33(44)48)56-58(49,60)52-9-20-24(47)15(3)31(55-20)45-12-41-22-27(35)37-10-39-29(22)45/h7,10-13,15-21,24-25,31-32,47H,5-6,8-9H2,1-4H3,(H,49,60)(H,50,61)(H2,34,43,48)(H2,35,37,39)(H2,36,38,40)/t15-,16-,17+,18?,19+,20+,21+,24?,25?,31+,32+,58?,59?/m0/s1.

What are the key properties of 4-amino-1-[(2R,5R)-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidin-2-one?

4-amino-1-[(2R,5R)-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidin-2-one has a molecular weight of 925.88 g/mol, XLogP of 1.34, 14 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2R,5R)-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidin-2-one is sourced from PubChem (CID 159827760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).