[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-benzoyloxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate

C24H24N5O15P3 — CID 5311061

IUPAC[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-benzoyloxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C24H24N5O15P3/c25-20-17-21(27-12-26-20)29(13-28-17)22-19(42-24(31)15-9-5-2-6-10-15)18(41-23(30)14-7-3-1-4-8-14)16(40-22)11-39-46(35,36)44-47(37,38)43-45(32,33)34/h1-10,12-13,16,18-19,22H,11H2,(H,35,36)(H,37,38)(H2,25,26,27)(H2,32,33,34)/t16-,18-,19-,22-/m1/s1
InChIKeyIKEQMDLYPNVQGH-WGQQHEPDSA-N
MW715.40 g/mol
LogP2.10
Rot. Bonds12

About [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-benzoyloxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate

[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-benzoyloxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate (PubChem CID 5311061) has the molecular formula C24H24N5O15P3 and a molecular weight of 715.40 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-benzoyloxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-benzoyloxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate
PubChem CID5311061
Molecular FormulaC24H24N5O15P3
Molecular Weight715.40 g/mol
Exact Mass715.05
IUPAC Name[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-benzoyloxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C24H24N5O15P3/c25-20-17-21(27-12-26-20)29(13-28-17)22-19(42-24(31)15-9-5-2-6-10-15)18(41-23(30)14-7-3-1-4-8-14)16(40-22)11-39-46(35,36)44-47(37,38)43-45(32,33)34/h1-10,12-13,16,18-19,22H,11H2,(H,35,36)(H,37,38)(H2,25,26,27)(H2,32,33,34)/t16-,18-,19-,22-/m1/s1
InChIKeyIKEQMDLYPNVQGH-WGQQHEPDSA-N
XLogP2.10
TPSA291.27 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.40
LogP ≤ 52.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-benzoyloxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-benzoyloxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate (CID 5311061) is [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-benzoyloxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-benzoyloxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-benzoyloxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-benzoyloxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate?
The InChIKey is IKEQMDLYPNVQGH-WGQQHEPDSA-N. The full InChI is InChI=1S/C24H24N5O15P3/c25-20-17-21(27-12-26-20)29(13-28-17)22-19(42-24(31)15-9-5-2-6-10-15)18(41-23(30)14-7-3-1-4-8-14)16(40-22)11-39-46(35,36)44-47(37,38)43-45(32,33)34/h1-10,12-13,16,18-19,22H,11H2,(H,35,36)(H,37,38)(H2,25,26,27)(H2,32,33,34)/t16-,18-,19-,22-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-benzoyloxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate?
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-benzoyloxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate has a molecular weight of 715.40 g/mol, XLogP of 2.10, 12 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-benzoyloxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate is sourced from PubChem (CID 5311061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).