[(3R,5R)-5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate

C21H30N5O14P3S2 — CID 174194773

IUPAC[(3R,5R)-5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate
SMILESCCSSC(C)c1ccccc1C(=O)O[C@@H]1C[C@H](N2C=NC3C(=O)NC(N)=NC32)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C21H30N5O14P3S2/c1-3-44-45-11(2)12-6-4-5-7-13(12)20(28)38-14-8-16(26-10-23-17-18(26)24-21(22)25-19(17)27)37-15(14)9-36-42(32,33)40-43(34,35)39-41(29,30)31/h4-7,10-11,14-18H,3,8-9H2,1-2H3,(H,32,33)(H,34,35)(H2,29,30,31)(H3,22,24,25,27)/t11?,14-,15?,16-,17?,18?/m1/s1
InChIKeyUEMPIIZYGITBJK-KYUPGSHESA-N
MW733.55 g/mol
LogP1.62
Rot. Bonds14

About [(3R,5R)-5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate

[(3R,5R)-5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate (PubChem CID 174194773) has the molecular formula C21H30N5O14P3S2 and a molecular weight of 733.55 g/mol. Its IUPAC name is [(3R,5R)-5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate.

Molecular Properties

Compound Name[(3R,5R)-5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate
PubChem CID174194773
Molecular FormulaC21H30N5O14P3S2
Molecular Weight733.55 g/mol
Exact Mass733.04
IUPAC Name[(3R,5R)-5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate
SMILESCCSSC(C)c1ccccc1C(=O)O[C@@H]1C[C@H](N2C=NC3C(=O)NC(N)=NC32)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C21H30N5O14P3S2/c1-3-44-45-11(2)12-6-4-5-7-13(12)20(28)38-14-8-16(26-10-23-17-18(26)24-21(22)25-19(17)27)37-15(14)9-36-42(32,33)40-43(34,35)39-41(29,30)31/h4-7,10-11,14-18H,3,8-9H2,1-2H3,(H,32,33)(H,34,35)(H2,29,30,31)(H3,22,24,25,27)/t11?,14-,15?,16-,17?,18?/m1/s1
InChIKeyUEMPIIZYGITBJK-KYUPGSHESA-N
XLogP1.62
TPSA278.43 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500733.55
LogP ≤ 51.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate?
The IUPAC name of [(3R,5R)-5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate (CID 174194773) is [(3R,5R)-5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate.
What is the SMILES notation for [(3R,5R)-5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate?
The canonical SMILES for [(3R,5R)-5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate is CCSSC(C)c1ccccc1C(=O)O[C@@H]1C[C@H](N2C=NC3C(=O)NC(N)=NC32)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [(3R,5R)-5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate?
The InChIKey is UEMPIIZYGITBJK-KYUPGSHESA-N. The full InChI is InChI=1S/C21H30N5O14P3S2/c1-3-44-45-11(2)12-6-4-5-7-13(12)20(28)38-14-8-16(26-10-23-17-18(26)24-21(22)25-19(17)27)37-15(14)9-36-42(32,33)40-43(34,35)39-41(29,30)31/h4-7,10-11,14-18H,3,8-9H2,1-2H3,(H,32,33)(H,34,35)(H2,29,30,31)(H3,22,24,25,27)/t11?,14-,15?,16-,17?,18?/m1/s1.
What are the key properties of [(3R,5R)-5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate?
[(3R,5R)-5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate has a molecular weight of 733.55 g/mol, XLogP of 1.62, 14 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate is sourced from PubChem (CID 174194773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).