[(2R)-2-acetyloxy-2-[2,5-diacetyloxy-7-[[[(2S,3S,4R,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-(dimethylamino)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3-hydroxy-6-oxabicyclo[3.2.0]heptan-4-yl]ethyl] acetate

C29H41N5O18P2S — CID 167120795

About [(2R)-2-acetyloxy-2-[2,5-diacetyloxy-7-[[[(2S,3S,4R,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-(dimethylamino)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3-hydroxy-6-oxabicyclo[3.2.0]heptan-4-yl]ethyl] acetate

[(2R)-2-acetyloxy-2-[2,5-diacetyloxy-7-[[[(2S,3S,4R,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-(dimethylamino)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3-hydroxy-6-oxabicyclo[3.2.0]heptan-4-yl]ethyl] acetate (PubChem CID 167120795) has the molecular formula C29H41N5O18P2S and a molecular weight of 841.68 g/mol. Its IUPAC name is [(2R)-2-acetyloxy-2-[2,5-diacetyloxy-7-[[[(2S,3S,4R,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-(dimethylamino)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3-hydroxy-6-oxabicyclo[3.2.0]heptan-4-yl]ethyl] acetate.

Molecular Properties

• Compound Name: [(2R)-2-acetyloxy-2-[2,5-diacetyloxy-7-[[[(2S,3S,4R,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-(dimethylamino)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3-hydroxy-6-oxabicyclo[3.2.0]heptan-4-yl]ethyl] acetate
• PubChem CID: 167120795
• Molecular Formula: C29H41N5O18P2S
• Molecular Weight: 841.68 g/mol
• Exact Mass: 841.16
• IUPAC Name: [(2R)-2-acetyloxy-2-[2,5-diacetyloxy-7-[[[(2S,3S,4R,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-(dimethylamino)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3-hydroxy-6-oxabicyclo[3.2.0]heptan-4-yl]ethyl] acetate
• SMILES: CC(=O)OCC(OC(C)=O)C1C(O)C(OC(C)=O)C2C(OP(=O)(O)OP(O)(=S)OC[C@H]3O[C@@H](c4c[nH]c5c(N)ncnc45)[C@H](O)[C@@H]3N(C)C)OC12OC(C)=O
• InChI: InChI=1S/C29H41N5O18P2S/c1-11(35)44-8-16(46-12(2)36)18-23(39)26(47-13(3)37)19-28(50-29(18,19)49-14(4)38)51-53(41,42)52-54(43,55)45-9-17-22(34(5)6)24(40)25(48-17)15-7-31-21-20(15)32-10-33-27(21)30/h7,10,16-19,22-26,28,31,39-40H,8-9H2,1-6H3,(H,41,42)(H,43,55)(H2,30,32,33)/t16?,17-,18?,19?,22-,23?,24-,25+,26?,28?,29?,54?/m1/s1
• InChIKey: BLALOUQEMCAJCU-ZITAIBRSSA-N
• XLogP: -0.71
• TPSA: 320.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.68
LogP ≤ 5	-0.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-acetyloxy-2-[2,5-diacetyloxy-7-[[[(2S,3S,4R,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-(dimethylamino)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3-hydroxy-6-oxabicyclo[3.2.0]heptan-4-yl]ethyl] acetate?

The IUPAC name of [(2R)-2-acetyloxy-2-[2,5-diacetyloxy-7-[[[(2S,3S,4R,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-(dimethylamino)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3-hydroxy-6-oxabicyclo[3.2.0]heptan-4-yl]ethyl] acetate (CID 167120795) is [(2R)-2-acetyloxy-2-[2,5-diacetyloxy-7-[[[(2S,3S,4R,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-(dimethylamino)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3-hydroxy-6-oxabicyclo[3.2.0]heptan-4-yl]ethyl] acetate.

What is the SMILES notation for [(2R)-2-acetyloxy-2-[2,5-diacetyloxy-7-[[[(2S,3S,4R,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-(dimethylamino)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3-hydroxy-6-oxabicyclo[3.2.0]heptan-4-yl]ethyl] acetate?

The canonical SMILES for [(2R)-2-acetyloxy-2-[2,5-diacetyloxy-7-[[[(2S,3S,4R,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-(dimethylamino)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3-hydroxy-6-oxabicyclo[3.2.0]heptan-4-yl]ethyl] acetate is CC(=O)OCC(OC(C)=O)C1C(O)C(OC(C)=O)C2C(OP(=O)(O)OP(O)(=S)OC[C@H]3O[C@@H](c4c[nH]c5c(N)ncnc45)[C@H](O)[C@@H]3N(C)C)OC12OC(C)=O.

What is the InChIKey of [(2R)-2-acetyloxy-2-[2,5-diacetyloxy-7-[[[(2S,3S,4R,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-(dimethylamino)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3-hydroxy-6-oxabicyclo[3.2.0]heptan-4-yl]ethyl] acetate?

The InChIKey is BLALOUQEMCAJCU-ZITAIBRSSA-N. The full InChI is InChI=1S/C29H41N5O18P2S/c1-11(35)44-8-16(46-12(2)36)18-23(39)26(47-13(3)37)19-28(50-29(18,19)49-14(4)38)51-53(41,42)52-54(43,55)45-9-17-22(34(5)6)24(40)25(48-17)15-7-31-21-20(15)32-10-33-27(21)30/h7,10,16-19,22-26,28,31,39-40H,8-9H2,1-6H3,(H,41,42)(H,43,55)(H2,30,32,33)/t16?,17-,18?,19?,22-,23?,24-,25+,26?,28?,29?,54?/m1/s1.

What are the key properties of [(2R)-2-acetyloxy-2-[2,5-diacetyloxy-7-[[[(2S,3S,4R,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-(dimethylamino)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3-hydroxy-6-oxabicyclo[3.2.0]heptan-4-yl]ethyl] acetate?

[(2R)-2-acetyloxy-2-[2,5-diacetyloxy-7-[[[(2S,3S,4R,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-(dimethylamino)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3-hydroxy-6-oxabicyclo[3.2.0]heptan-4-yl]ethyl] acetate has a molecular weight of 841.68 g/mol, XLogP of -0.71, 15 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-acetyloxy-2-[2,5-diacetyloxy-7-[[[(2S,3S,4R,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-(dimethylamino)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3-hydroxy-6-oxabicyclo[3.2.0]heptan-4-yl]ethyl] acetate is sourced from PubChem (CID 167120795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).