[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(2-aminopropyl)benzoate

C20H27N6O14P3 — CID 174194399

IUPAC[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(2-aminopropyl)benzoate
SMILESCC(N)Cc1ccccc1C(=O)O[C@@H]1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C20H27N6O14P3/c1-10(21)6-11-4-2-3-5-12(11)19(28)38-13-7-15(26-9-23-16-17(26)24-20(22)25-18(16)27)37-14(13)8-36-42(32,33)40-43(34,35)39-41(29,30)31/h2-5,9-10,13-15H,6-8,21H2,1H3,(H,32,33)(H,34,35)(H2,29,30,31)(H3,22,24,25,27)/t10?,13-,14?,15-/m1/s1
InChIKeyXUDPCEUTOUYEPC-GLEOKFKPSA-N
MW668.39 g/mol
LogP0.45
Rot. Bonds12

About [(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(2-aminopropyl)benzoate

[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(2-aminopropyl)benzoate (PubChem CID 174194399) has the molecular formula C20H27N6O14P3 and a molecular weight of 668.39 g/mol. Its IUPAC name is [(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(2-aminopropyl)benzoate.

Molecular Properties

Compound Name[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(2-aminopropyl)benzoate
PubChem CID174194399
Molecular FormulaC20H27N6O14P3
Molecular Weight668.39 g/mol
Exact Mass668.08
IUPAC Name[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(2-aminopropyl)benzoate
SMILESCC(N)Cc1ccccc1C(=O)O[C@@H]1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C20H27N6O14P3/c1-10(21)6-11-4-2-3-5-12(11)19(28)38-13-7-15(26-9-23-16-17(26)24-20(22)25-18(16)27)37-14(13)8-36-42(32,33)40-43(34,35)39-41(29,30)31/h2-5,9-10,13-15H,6-8,21H2,1H3,(H,32,33)(H,34,35)(H2,29,30,31)(H3,22,24,25,27)/t10?,13-,14?,15-/m1/s1
InChIKeyXUDPCEUTOUYEPC-GLEOKFKPSA-N
XLogP0.45
TPSA310.96 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500668.39
LogP ≤ 50.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(methyldisulfanyl)ethyl]benzoate
CID 174194908
[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(propan-2-yldisulfanyl)ethyl]benzoate
CID 170936881
[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(2-methylpropyldisulfanyl)ethyl]benzoate
CID 170936997
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-amino-5-bromobenzoate
CID 172873701
[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 4-methoxy-2-[1-(methyldisulfanyl)ethyl]benzoate
CID 174195534
[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 170904674
[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 5-(aminomethyl)-2-methyl-1,3-thiazole-4-carboxylate
CID 174194365
trisodium;[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
CID 172873673
[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137226754
[[(2R,3S,5R)-5-(2-(15N)azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136814425
[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174751949
[[(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171699498

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(2-aminopropyl)benzoate?
The IUPAC name of [(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(2-aminopropyl)benzoate (CID 174194399) is [(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(2-aminopropyl)benzoate.
What is the SMILES notation for [(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(2-aminopropyl)benzoate?
The canonical SMILES for [(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(2-aminopropyl)benzoate is CC(N)Cc1ccccc1C(=O)O[C@@H]1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(2-aminopropyl)benzoate?
The InChIKey is XUDPCEUTOUYEPC-GLEOKFKPSA-N. The full InChI is InChI=1S/C20H27N6O14P3/c1-10(21)6-11-4-2-3-5-12(11)19(28)38-13-7-15(26-9-23-16-17(26)24-20(22)25-18(16)27)37-14(13)8-36-42(32,33)40-43(34,35)39-41(29,30)31/h2-5,9-10,13-15H,6-8,21H2,1H3,(H,32,33)(H,34,35)(H2,29,30,31)(H3,22,24,25,27)/t10?,13-,14?,15-/m1/s1.
What are the key properties of [(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(2-aminopropyl)benzoate?
[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(2-aminopropyl)benzoate has a molecular weight of 668.39 g/mol, XLogP of 0.45, 12 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(2-aminopropyl)benzoate is sourced from PubChem (CID 174194399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).