[(2S)-2-acetyloxy-2-[3,5-diacetyloxy-6-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-pyrrolidin-1-yloxolan-2-yl]methoxy-methylphosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-2-yl]ethyl] acetate

C30H44N6O18P2 — CID 167120638

About [(2S)-2-acetyloxy-2-[3,5-diacetyloxy-6-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-pyrrolidin-1-yloxolan-2-yl]methoxy-methylphosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-2-yl]ethyl] acetate

[(2S)-2-acetyloxy-2-[3,5-diacetyloxy-6-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-pyrrolidin-1-yloxolan-2-yl]methoxy-methylphosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-2-yl]ethyl] acetate (PubChem CID 167120638) has the molecular formula C30H44N6O18P2 and a molecular weight of 838.65 g/mol. Its IUPAC name is [(2S)-2-acetyloxy-2-[3,5-diacetyloxy-6-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-pyrrolidin-1-yloxolan-2-yl]methoxy-methylphosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-2-yl]ethyl] acetate.

Molecular Properties

• Compound Name: [(2S)-2-acetyloxy-2-[3,5-diacetyloxy-6-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-pyrrolidin-1-yloxolan-2-yl]methoxy-methylphosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-2-yl]ethyl] acetate
• PubChem CID: 167120638
• Molecular Formula: C30H44N6O18P2
• Molecular Weight: 838.65 g/mol
• Exact Mass: 838.22
• IUPAC Name: [(2S)-2-acetyloxy-2-[3,5-diacetyloxy-6-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-pyrrolidin-1-yloxolan-2-yl]methoxy-methylphosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-2-yl]ethyl] acetate
• SMILES: CC(=O)OC[C@H](OC(C)=O)C1OC(OP(=O)(O)OP(C)(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](N3CCCC3)[C@@H]2O)C(OC(C)=O)C(O)C1OC(C)=O
• InChI: InChI=1S/C30H44N6O18P2/c1-14(37)46-10-19(48-15(2)38)24-25(49-16(3)39)23(42)26(50-17(4)40)30(52-24)53-56(44,45)54-55(5,43)47-11-18-22(41)21(35-8-6-7-9-35)29(51-18)36-13-34-20-27(31)32-12-33-28(20)36/h12-13,18-19,21-26,29-30,41-42H,6-11H2,1-5H3,(H,44,45)(H2,31,32,33)/t18-,19+,21-,22-,23?,24?,25?,26?,29-,30?,55?/m1/s1
• InChIKey: ACZMBVWZYBJRDP-OKISDHMFSA-N
• XLogP: -0.45
• TPSA: 319.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.65
LogP ≤ 5	-0.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

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 [(2S)-2-acetyloxy-2-[3,5-diacetyloxy-6-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-pyrrolidin-1-yloxolan-2-yl]methoxy-methylphosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-2-yl]ethyl] acetate?

The IUPAC name of [(2S)-2-acetyloxy-2-[3,5-diacetyloxy-6-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-pyrrolidin-1-yloxolan-2-yl]methoxy-methylphosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-2-yl]ethyl] acetate (CID 167120638) is [(2S)-2-acetyloxy-2-[3,5-diacetyloxy-6-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-pyrrolidin-1-yloxolan-2-yl]methoxy-methylphosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-2-yl]ethyl] acetate.

What is the SMILES notation for [(2S)-2-acetyloxy-2-[3,5-diacetyloxy-6-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-pyrrolidin-1-yloxolan-2-yl]methoxy-methylphosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-2-yl]ethyl] acetate?

The canonical SMILES for [(2S)-2-acetyloxy-2-[3,5-diacetyloxy-6-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-pyrrolidin-1-yloxolan-2-yl]methoxy-methylphosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-2-yl]ethyl] acetate is CC(=O)OC[C@H](OC(C)=O)C1OC(OP(=O)(O)OP(C)(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](N3CCCC3)[C@@H]2O)C(OC(C)=O)C(O)C1OC(C)=O.

What is the InChIKey of [(2S)-2-acetyloxy-2-[3,5-diacetyloxy-6-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-pyrrolidin-1-yloxolan-2-yl]methoxy-methylphosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-2-yl]ethyl] acetate?

The InChIKey is ACZMBVWZYBJRDP-OKISDHMFSA-N. The full InChI is InChI=1S/C30H44N6O18P2/c1-14(37)46-10-19(48-15(2)38)24-25(49-16(3)39)23(42)26(50-17(4)40)30(52-24)53-56(44,45)54-55(5,43)47-11-18-22(41)21(35-8-6-7-9-35)29(51-18)36-13-34-20-27(31)32-12-33-28(20)36/h12-13,18-19,21-26,29-30,41-42H,6-11H2,1-5H3,(H,44,45)(H2,31,32,33)/t18-,19+,21-,22-,23?,24?,25?,26?,29-,30?,55?/m1/s1.

What are the key properties of [(2S)-2-acetyloxy-2-[3,5-diacetyloxy-6-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-pyrrolidin-1-yloxolan-2-yl]methoxy-methylphosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-2-yl]ethyl] acetate?

[(2S)-2-acetyloxy-2-[3,5-diacetyloxy-6-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-pyrrolidin-1-yloxolan-2-yl]methoxy-methylphosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-2-yl]ethyl] acetate has a molecular weight of 838.65 g/mol, XLogP of -0.45, 15 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-acetyloxy-2-[3,5-diacetyloxy-6-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-pyrrolidin-1-yloxolan-2-yl]methoxy-methylphosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-2-yl]ethyl] acetate is sourced from PubChem (CID 167120638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).