[(2R,3S,4R,5R)-2-[[[[[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-(methylamino)benzoate

C28H35N11O19P4 — CID 135411101

IUPAC[(2R,3S,4R,5R)-2-[[[[[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1CC[C@H](n2cnc3c(=O)[nH]c(N)nc32)O1
InChIInChI=1S/C28H35N11O19P4/c1-31-15-5-3-2-4-14(15)27(42)55-21-16(54-26(20(21)40)39-12-34-18-22(29)32-10-33-23(18)39)9-52-60(45,46)57-62(49,50)58-61(47,48)56-59(43,44)51-8-13-6-7-17(53-13)38-11-35-19-24(38)36-28(30)37-25(19)41/h2-5,10-13,16-17,20-21,26,31,40H,6-9H2,1H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H2,29,32,33)(H3,30,36,37,41)/t13-,16+,17+,20+,21+,26+/m0/s1
InChIKeyNCPYWACZYKWYLU-KGQQVSCGSA-N
MW953.54 g/mol
LogP0.81
Rot. Bonds17

About [(2R,3S,4R,5R)-2-[[[[[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-(methylamino)benzoate

[(2R,3S,4R,5R)-2-[[[[[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-(methylamino)benzoate (PubChem CID 135411101) has the molecular formula C28H35N11O19P4 and a molecular weight of 953.54 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-2-[[[[[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-(methylamino)benzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-2-[[[[[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-(methylamino)benzoate
PubChem CID135411101
Molecular FormulaC28H35N11O19P4
Molecular Weight953.54 g/mol
Exact Mass953.11
IUPAC Name[(2R,3S,4R,5R)-2-[[[[[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1CC[C@H](n2cnc3c(=O)[nH]c(N)nc32)O1
InChIInChI=1S/C28H35N11O19P4/c1-31-15-5-3-2-4-14(15)27(42)55-21-16(54-26(20(21)40)39-12-34-18-22(29)32-10-33-23(18)39)9-52-60(45,46)57-62(49,50)58-61(47,48)56-59(43,44)51-8-13-6-7-17(53-13)38-11-35-19-24(38)36-28(30)37-25(19)41/h2-5,10-13,16-17,20-21,26,31,40H,6-9H2,1H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H2,29,32,33)(H3,30,36,37,41)/t13-,16+,17+,20+,21+,26+/m0/s1
InChIKeyNCPYWACZYKWYLU-KGQQVSCGSA-N
XLogP0.81
TPSA431.58 Ų
H-Bond Donors9
H-Bond Acceptors25
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.54
LogP ≤ 50.81
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-2-[[[[[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-(methylamino)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-2-[[[[[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-(methylamino)benzoate?
The IUPAC name of [(2R,3S,4R,5R)-2-[[[[[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-(methylamino)benzoate (CID 135411101) is [(2R,3S,4R,5R)-2-[[[[[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-(methylamino)benzoate.
What is the SMILES notation for [(2R,3S,4R,5R)-2-[[[[[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-(methylamino)benzoate?
The canonical SMILES for [(2R,3S,4R,5R)-2-[[[[[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-(methylamino)benzoate is CNc1ccccc1C(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1CC[C@H](n2cnc3c(=O)[nH]c(N)nc32)O1.
What is the InChIKey of [(2R,3S,4R,5R)-2-[[[[[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-(methylamino)benzoate?
The InChIKey is NCPYWACZYKWYLU-KGQQVSCGSA-N. The full InChI is InChI=1S/C28H35N11O19P4/c1-31-15-5-3-2-4-14(15)27(42)55-21-16(54-26(20(21)40)39-12-34-18-22(29)32-10-33-23(18)39)9-52-60(45,46)57-62(49,50)58-61(47,48)56-59(43,44)51-8-13-6-7-17(53-13)38-11-35-19-24(38)36-28(30)37-25(19)41/h2-5,10-13,16-17,20-21,26,31,40H,6-9H2,1H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H2,29,32,33)(H3,30,36,37,41)/t13-,16+,17+,20+,21+,26+/m0/s1.
What are the key properties of [(2R,3S,4R,5R)-2-[[[[[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-(methylamino)benzoate?
[(2R,3S,4R,5R)-2-[[[[[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-(methylamino)benzoate has a molecular weight of 953.54 g/mol, XLogP of 0.81, 17 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-2-[[[[[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-(methylamino)benzoate is sourced from PubChem (CID 135411101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).