[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [(2S,3S,4R,5R)-3-[(2-amino-3-phenylpropanoyl)amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate

C37H47N13O18P2 — CID 10396264

About [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [(2S,3S,4R,5R)-3-[(2-amino-3-phenylpropanoyl)amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate

[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [(2S,3S,4R,5R)-3-[(2-amino-3-phenylpropanoyl)amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 10396264) has the molecular formula C37H47N13O18P2 and a molecular weight of 1023.80 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [(2S,3S,4R,5R)-3-[(2-amino-3-phenylpropanoyl)amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [(2S,3S,4R,5R)-3-[(2-amino-3-phenylpropanoyl)amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 10396264
• Molecular Formula: C37H47N13O18P2
• Molecular Weight: 1023.80 g/mol
• Exact Mass: 1023.26
• IUPAC Name: [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [(2S,3S,4R,5R)-3-[(2-amino-3-phenylpropanoyl)amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate
• SMILES: Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)[C@H](O)[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3NC(=O)C(N)Cc3ccccc3)[C@H]2O)c(=O)n1
• InChI: InChI=1S/C37H47N13O18P2/c38-17(10-16-4-2-1-3-5-16)32(55)47-23-19(65-33(25(23)52)50-15-44-24-30(41)42-14-43-31(24)50)12-62-69(58,59)68-29-20(66-35(27(29)54)49-9-7-22(40)46-37(49)57)13-63-70(60,61)67-28-18(11-51)64-34(26(28)53)48-8-6-21(39)45-36(48)56/h1-9,14-15,17-20,23,25-29,33-35,51-54H,10-13,38H2,(H,47,55)(H,58,59)(H,60,61)(H2,39,45,56)(H2,40,46,57)(H2,41,42,43)/t17?,18-,19-,20-,23-,25-,26-,27-,28-,29-,33-,34-,35-/m1/s1
• InChIKey: UNNUUZWLDZIXGC-ZQKLHQIISA-N
• XLogP: -4.09
• TPSA: 466.69 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 28
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.80
LogP ≤ 5	-4.09
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [(2S,3S,4R,5R)-3-[(2-amino-3-phenylpropanoyl)amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [(2S,3S,4R,5R)-3-[(2-amino-3-phenylpropanoyl)amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 10396264) is [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [(2S,3S,4R,5R)-3-[(2-amino-3-phenylpropanoyl)amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [(2S,3S,4R,5R)-3-[(2-amino-3-phenylpropanoyl)amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [(2S,3S,4R,5R)-3-[(2-amino-3-phenylpropanoyl)amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate is Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)[C@H](O)[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3NC(=O)C(N)Cc3ccccc3)[C@H]2O)c(=O)n1.

What is the InChIKey of [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [(2S,3S,4R,5R)-3-[(2-amino-3-phenylpropanoyl)amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is UNNUUZWLDZIXGC-ZQKLHQIISA-N. The full InChI is InChI=1S/C37H47N13O18P2/c38-17(10-16-4-2-1-3-5-16)32(55)47-23-19(65-33(25(23)52)50-15-44-24-30(41)42-14-43-31(24)50)12-62-69(58,59)68-29-20(66-35(27(29)54)49-9-7-22(40)46-37(49)57)13-63-70(60,61)67-28-18(11-51)64-34(26(28)53)48-8-6-21(39)45-36(48)56/h1-9,14-15,17-20,23,25-29,33-35,51-54H,10-13,38H2,(H,47,55)(H,58,59)(H,60,61)(H2,39,45,56)(H2,40,46,57)(H2,41,42,43)/t17?,18-,19-,20-,23-,25-,26-,27-,28-,29-,33-,34-,35-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [(2S,3S,4R,5R)-3-[(2-amino-3-phenylpropanoyl)amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate?

[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [(2S,3S,4R,5R)-3-[(2-amino-3-phenylpropanoyl)amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 1023.80 g/mol, XLogP of -4.09, 18 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [(2S,3S,4R,5R)-3-[(2-amino-3-phenylpropanoyl)amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 10396264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).