[3-[[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate

C23H33N10O19P3 — CID 146382550

About [3-[[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate

[3-[[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 146382550) has the molecular formula C23H33N10O19P3 and a molecular weight of 846.49 g/mol. Its IUPAC name is [3-[[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [3-[[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 146382550
• Molecular Formula: C23H33N10O19P3
• Molecular Weight: 846.49 g/mol
• Exact Mass: 846.11
• IUPAC Name: [3-[[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate
• SMILES: Nc1nc2c(ncn2C2O[C@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@@H]3C[C@@H](O)[C@H](n4cnc5c(=O)[nH]c(N)nc54)O3)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C23H33N10O19P3/c24-22-28-16-12(18(37)30-22)26-6-32(16)20-10(34)1-8(50-20)2-46-54(42,43)47-3-9(52-53(39,40)41)4-48-55(44,45)49-5-11-14(35)15(36)21(51-11)33-7-27-13-17(33)29-23(25)31-19(13)38/h6-11,14-15,20-21,34-36H,1-5H2,(H,42,43)(H,44,45)(H2,39,40,41)(H3,24,28,30,37)(H3,25,29,31,38)/t8-,9?,10+,11+,14+,15+,20+,21?/m0/s1
• InChIKey: ZYQMJLMQIROORN-TVYKEUNXSA-N
• XLogP: -3.57
• TPSA: 436.61 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.49
LogP ≤ 5	-3.57
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [3-[[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 146382550) is [3-[[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [3-[[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [3-[[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate is Nc1nc2c(ncn2C2O[C@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@@H]3C[C@@H](O)[C@H](n4cnc5c(=O)[nH]c(N)nc54)O3)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1.

What is the InChIKey of [3-[[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is ZYQMJLMQIROORN-TVYKEUNXSA-N. The full InChI is InChI=1S/C23H33N10O19P3/c24-22-28-16-12(18(37)30-22)26-6-32(16)20-10(34)1-8(50-20)2-46-54(42,43)47-3-9(52-53(39,40)41)4-48-55(44,45)49-5-11-14(35)15(36)21(51-11)33-7-27-13-17(33)29-23(25)31-19(13)38/h6-11,14-15,20-21,34-36H,1-5H2,(H,42,43)(H,44,45)(H2,39,40,41)(H3,24,28,30,37)(H3,25,29,31,38)/t8-,9?,10+,11+,14+,15+,20+,21?/m0/s1.

What are the key properties of [3-[[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate?

[3-[[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 846.49 g/mol, XLogP of -3.57, 16 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 146382550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).