[(2R,3R,4S,5R)-5-ethenyl-2-[2-(2-methylpropanoylamino)-6-oxo-7,8-dihydro-1H-purin-9-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate

C32H37N5O7 — CID 136987831

IUPAC[(2R,3R,4S,5R)-5-ethenyl-2-[2-(2-methylpropanoylamino)-6-oxo-7,8-dihydro-1H-purin-9-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
SMILESC=C[C@]1(COCc2ccccc2)O[C@@H](N2CNc3c2nc(NC(=O)C(C)C)[nH]c3=O)[C@H](OC(C)=O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C32H37N5O7/c1-5-32(18-41-16-22-12-8-6-9-13-22)26(42-17-23-14-10-7-11-15-23)25(43-21(4)38)30(44-32)37-19-33-24-27(37)34-31(36-29(24)40)35-28(39)20(2)3/h5-15,20,25-26,30,33H,1,16-19H2,2-4H3,(H2,34,35,36,39,40)/t25-,26+,30-,32-/m1/s1
InChIKeyQRAWABTVPSXBRE-LUYPNHPKSA-N
MW603.68 g/mol
LogP3.57
Rot. Bonds12

About [(2R,3R,4S,5R)-5-ethenyl-2-[2-(2-methylpropanoylamino)-6-oxo-7,8-dihydro-1H-purin-9-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate

[(2R,3R,4S,5R)-5-ethenyl-2-[2-(2-methylpropanoylamino)-6-oxo-7,8-dihydro-1H-purin-9-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate (PubChem CID 136987831) has the molecular formula C32H37N5O7 and a molecular weight of 603.68 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-ethenyl-2-[2-(2-methylpropanoylamino)-6-oxo-7,8-dihydro-1H-purin-9-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-5-ethenyl-2-[2-(2-methylpropanoylamino)-6-oxo-7,8-dihydro-1H-purin-9-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
PubChem CID136987831
Molecular FormulaC32H37N5O7
Molecular Weight603.68 g/mol
Exact Mass603.27
IUPAC Name[(2R,3R,4S,5R)-5-ethenyl-2-[2-(2-methylpropanoylamino)-6-oxo-7,8-dihydro-1H-purin-9-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
SMILESC=C[C@]1(COCc2ccccc2)O[C@@H](N2CNc3c2nc(NC(=O)C(C)C)[nH]c3=O)[C@H](OC(C)=O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C32H37N5O7/c1-5-32(18-41-16-22-12-8-6-9-13-22)26(42-17-23-14-10-7-11-15-23)25(43-21(4)38)30(44-32)37-19-33-24-27(37)34-31(36-29(24)40)35-28(39)20(2)3/h5-15,20,25-26,30,33H,1,16-19H2,2-4H3,(H2,34,35,36,39,40)/t25-,26+,30-,32-/m1/s1
InChIKeyQRAWABTVPSXBRE-LUYPNHPKSA-N
XLogP3.57
TPSA144.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.68
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R)-5-ethenyl-2-[2-(2-methylpropanoylamino)-6-oxo-7,8-dihydro-1H-purin-9-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-5-ethenyl-2-[2-(2-methylpropanoylamino)-6-oxo-7,8-dihydro-1H-purin-9-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R)-5-ethenyl-2-[2-(2-methylpropanoylamino)-6-oxo-7,8-dihydro-1H-purin-9-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate (CID 136987831) is [(2R,3R,4S,5R)-5-ethenyl-2-[2-(2-methylpropanoylamino)-6-oxo-7,8-dihydro-1H-purin-9-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-5-ethenyl-2-[2-(2-methylpropanoylamino)-6-oxo-7,8-dihydro-1H-purin-9-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R)-5-ethenyl-2-[2-(2-methylpropanoylamino)-6-oxo-7,8-dihydro-1H-purin-9-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate is C=C[C@]1(COCc2ccccc2)O[C@@H](N2CNc3c2nc(NC(=O)C(C)C)[nH]c3=O)[C@H](OC(C)=O)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R)-5-ethenyl-2-[2-(2-methylpropanoylamino)-6-oxo-7,8-dihydro-1H-purin-9-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate?
The InChIKey is QRAWABTVPSXBRE-LUYPNHPKSA-N. The full InChI is InChI=1S/C32H37N5O7/c1-5-32(18-41-16-22-12-8-6-9-13-22)26(42-17-23-14-10-7-11-15-23)25(43-21(4)38)30(44-32)37-19-33-24-27(37)34-31(36-29(24)40)35-28(39)20(2)3/h5-15,20,25-26,30,33H,1,16-19H2,2-4H3,(H2,34,35,36,39,40)/t25-,26+,30-,32-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-5-ethenyl-2-[2-(2-methylpropanoylamino)-6-oxo-7,8-dihydro-1H-purin-9-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate?
[(2R,3R,4S,5R)-5-ethenyl-2-[2-(2-methylpropanoylamino)-6-oxo-7,8-dihydro-1H-purin-9-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate has a molecular weight of 603.68 g/mol, XLogP of 3.57, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-5-ethenyl-2-[2-(2-methylpropanoylamino)-6-oxo-7,8-dihydro-1H-purin-9-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 136987831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).