[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 2-[(6-aminopurin-9-yl)methoxy]ethyl hydrogen phosphate

C28H35N15O13P2 — CID 15332381

About [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 2-[(6-aminopurin-9-yl)methoxy]ethyl hydrogen phosphate

[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 2-[(6-aminopurin-9-yl)methoxy]ethyl hydrogen phosphate (PubChem CID 15332381) has the molecular formula C28H35N15O13P2 and a molecular weight of 851.63 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 2-[(6-aminopurin-9-yl)methoxy]ethyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 2-[(6-aminopurin-9-yl)methoxy]ethyl hydrogen phosphate
• PubChem CID: 15332381
• Molecular Formula: C28H35N15O13P2
• Molecular Weight: 851.63 g/mol
• Exact Mass: 851.20
• IUPAC Name: [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 2-[(6-aminopurin-9-yl)methoxy]ethyl hydrogen phosphate
• SMILES: Nc1ncnc2c1ncn2COCCOP(=O)(O)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[C@@H]2C[C@@H](CO)O[C@H]2n2cnc3c(N)ncnc32)O[C@H]1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C28H35N15O13P2/c29-21-16-24(35-6-32-21)41(9-38-16)12-50-1-2-51-57(46,47)56-20-19(45)15(54-28(20)43-11-40-18-23(31)34-8-37-26(18)43)5-52-58(48,49)55-14-3-13(4-44)53-27(14)42-10-39-17-22(30)33-7-36-25(17)42/h6-11,13-15,19-20,27-28,44-45H,1-5,12H2,(H,46,47)(H,48,49)(H2,29,32,35)(H2,30,33,36)(H2,31,34,37)/t13-,14+,15+,19+,20+,27+,28+/m0/s1
• InChIKey: BUGLACMGEWZTHY-SOZATDIVSA-N
• XLogP: -1.23
• TPSA: 388.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	851.63
LogP ≤ 5	-1.23
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 2-[(6-aminopurin-9-yl)methoxy]ethyl hydrogen phosphate?

The IUPAC name of [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 2-[(6-aminopurin-9-yl)methoxy]ethyl hydrogen phosphate (CID 15332381) is [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 2-[(6-aminopurin-9-yl)methoxy]ethyl hydrogen phosphate.

What is the SMILES notation for [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 2-[(6-aminopurin-9-yl)methoxy]ethyl hydrogen phosphate?

The canonical SMILES for [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 2-[(6-aminopurin-9-yl)methoxy]ethyl hydrogen phosphate is Nc1ncnc2c1ncn2COCCOP(=O)(O)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[C@@H]2C[C@@H](CO)O[C@H]2n2cnc3c(N)ncnc32)O[C@H]1n1cnc2c(N)ncnc21.

What is the InChIKey of [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 2-[(6-aminopurin-9-yl)methoxy]ethyl hydrogen phosphate?

The InChIKey is BUGLACMGEWZTHY-SOZATDIVSA-N. The full InChI is InChI=1S/C28H35N15O13P2/c29-21-16-24(35-6-32-21)41(9-38-16)12-50-1-2-51-57(46,47)56-20-19(45)15(54-28(20)43-11-40-18-23(31)34-8-37-26(18)43)5-52-58(48,49)55-14-3-13(4-44)53-27(14)42-10-39-17-22(30)33-7-36-25(17)42/h6-11,13-15,19-20,27-28,44-45H,1-5,12H2,(H,46,47)(H,48,49)(H2,29,32,35)(H2,30,33,36)(H2,31,34,37)/t13-,14+,15+,19+,20+,27+,28+/m0/s1.

What are the key properties of [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 2-[(6-aminopurin-9-yl)methoxy]ethyl hydrogen phosphate?

[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 2-[(6-aminopurin-9-yl)methoxy]ethyl hydrogen phosphate has a molecular weight of 851.63 g/mol, XLogP of -1.23, 16 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 2-[(6-aminopurin-9-yl)methoxy]ethyl hydrogen phosphate is sourced from PubChem (CID 15332381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).