[(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate

C37H43N15O16P2 — CID 10351057

IUPAC[(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](CO)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(NCc4ccccc4)ncnc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C37H43N15O16P2/c38-29-20-32(44-10-41-29)50(13-47-20)35-26(57)23(54)18(65-35)8-62-69(58,59)68-28-25(56)19(66-37(28)52-15-49-22-31(43-12-46-34(22)52)40-6-16-4-2-1-3-5-16)9-63-70(60,61)67-27-24(55)17(7-53)64-36(27)51-14-48-21-30(39)42-11-45-33(21)51/h1-5,10-15,17-19,23-28,35-37,53-57H,6-9H2,(H,58,59)(H,60,61)(H2,38,41,44)(H2,39,42,45)(H,40,43,46)/t17-,18-,19-,23-,24-,25-,26-,27-,28-,35-,36-,37-/m1/s1
InChIKeySJMRGYVWPLXQHJ-IYWVTIKFSA-N
MW1015.79 g/mol
LogP-1.58
Rot. Bonds17

About [(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate

[(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate (PubChem CID 10351057) has the molecular formula C37H43N15O16P2 and a molecular weight of 1015.79 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
PubChem CID10351057
Molecular FormulaC37H43N15O16P2
Molecular Weight1015.79 g/mol
Exact Mass1015.25
IUPAC Name[(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](CO)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(NCc4ccccc4)ncnc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C37H43N15O16P2/c38-29-20-32(44-10-41-29)50(13-47-20)35-26(57)23(54)18(65-35)8-62-69(58,59)68-28-25(56)19(66-37(28)52-15-49-22-31(43-12-46-34(22)52)40-6-16-4-2-1-3-5-16)9-63-70(60,61)67-27-24(55)17(7-53)64-36(27)51-14-48-21-30(39)42-11-45-33(21)51/h1-5,10-15,17-19,23-28,35-37,53-57H,6-9H2,(H,58,59)(H,60,61)(H2,38,41,44)(H2,39,42,45)(H,40,43,46)/t17-,18-,19-,23-,24-,25-,26-,27-,28-,35-,36-,37-/m1/s1
InChIKeySJMRGYVWPLXQHJ-IYWVTIKFSA-N
XLogP-1.58
TPSA435.23 Ų
H-Bond Donors10
H-Bond Acceptors29
Rotatable Bonds17
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.79
LogP ≤ 5-1.58
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate with MolForge

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Launch Full Analysis

Related Compounds

Benzyladenosine
CID 92208
[[(2~{R},3~{R},4~{S},5~{R})-5-[2-chloranyl-6-[(phenylmethyl)amino]purin-9-yl]-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
CID 130206040
(N6,N6)-methyl,benzyl-C2-chloro-(alpha,beta)-methylene-ADP
CID 146676950
Benzyl-amp
CID 59310
Benzyladenine 9-glucoside
CID 11552796
N6-(2-Phenylethyl)adenosine
CID 9929340
N-(3-Phenylpropyl)adenosine
CID 15160101
CNT2 inhibitor-1
CID 59460354
N-(4-Phenylbutyl)adenosine
CID 71355811
PSB-12379 disodium
CID 122207761
[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 130441353
[[(2R,3S,4R,5R)-5-[2-chloro-6-[[(1R)-1-phenylethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 155657006

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?
The IUPAC name of [(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate (CID 10351057) is [(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?
The canonical SMILES for [(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](CO)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(NCc4ccccc4)ncnc32)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?
The InChIKey is SJMRGYVWPLXQHJ-IYWVTIKFSA-N. The full InChI is InChI=1S/C37H43N15O16P2/c38-29-20-32(44-10-41-29)50(13-47-20)35-26(57)23(54)18(65-35)8-62-69(58,59)68-28-25(56)19(66-37(28)52-15-49-22-31(43-12-46-34(22)52)40-6-16-4-2-1-3-5-16)9-63-70(60,61)67-27-24(55)17(7-53)64-36(27)51-14-48-21-30(39)42-11-45-33(21)51/h1-5,10-15,17-19,23-28,35-37,53-57H,6-9H2,(H,58,59)(H,60,61)(H2,38,41,44)(H2,39,42,45)(H,40,43,46)/t17-,18-,19-,23-,24-,25-,26-,27-,28-,35-,36-,37-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?
[(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate has a molecular weight of 1015.79 g/mol, XLogP of -1.58, 17 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 10351057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).