[5-ethenyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate

C32H35N5O7 — CID 139320553

IUPAC[5-ethenyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
SMILESC=CC1(COCc2ccccc2)OC(n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)C(OC(C)=O)C1OCc1ccccc1
InChIInChI=1S/C32H35N5O7/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/h5-15,19-20,25-26,30H,1,16-18H2,2-4H3,(H2,34,35,36,39,40)
InChIKeySQYPSAPDDVCPBZ-UHFFFAOYSA-N
MW601.66 g/mol
LogP3.90
Rot. Bonds12

About [5-ethenyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate

[5-ethenyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate (PubChem CID 139320553) has the molecular formula C32H35N5O7 and a molecular weight of 601.66 g/mol. Its IUPAC name is [5-ethenyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[5-ethenyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
PubChem CID139320553
Molecular FormulaC32H35N5O7
Molecular Weight601.66 g/mol
Exact Mass601.25
IUPAC Name[5-ethenyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
SMILESC=CC1(COCc2ccccc2)OC(n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)C(OC(C)=O)C1OCc1ccccc1
InChIInChI=1S/C32H35N5O7/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/h5-15,19-20,25-26,30H,1,16-18H2,2-4H3,(H2,34,35,36,39,40)
InChIKeySQYPSAPDDVCPBZ-UHFFFAOYSA-N
XLogP3.90
TPSA146.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.66
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(2R,4R,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phenylmethoxyoxolan-3-yl] acetate
CID 158895536
[(2S,3S,4R)-2-acetyloxy-2-(hydroxymethyl)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxetan-3-yl] acetate
CID 137149025
[(2R,3R,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(2-methylprop-1-enyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 169213020
N-[9-[(1R,3R,7R)-1-ethyl-7-phenylmethoxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(1R,3R,7R)-7-hydroxy-1-(hydroxymethyl)spiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 160953331
[(2R,3R,4S,5R)-5-(difluoromethyl)-5-ethyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
CID 136987342
[(2R,3R,4R,5R)-4-acetyloxy-2-[2-(methylamino)-2-oxoethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
CID 172715785
9-[(2R,3S,4S,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
CID 137274423
benzyl (2E)-2-[2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-ylidene]acetate
CID 170586975
[(1R,7R,8S)-8-[(4-chlorophenyl)methoxy]-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,6-dioxabicyclo[3.2.1]octan-5-yl]methyl methanesulfonate
CID 137301411
N-[9-[(1R,3R,4R,5S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 136748419
N-[9-[(1S,3R,4R,5S)-4-hydroxy-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 155643406

Frequently Asked Questions

What is the IUPAC name of [5-ethenyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate?
The IUPAC name of [5-ethenyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate (CID 139320553) is [5-ethenyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [5-ethenyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate?
The canonical SMILES for [5-ethenyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate is C=CC1(COCc2ccccc2)OC(n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)C(OC(C)=O)C1OCc1ccccc1.
What is the InChIKey of [5-ethenyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate?
The InChIKey is SQYPSAPDDVCPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O7/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/h5-15,19-20,25-26,30H,1,16-18H2,2-4H3,(H2,34,35,36,39,40).
What are the key properties of [5-ethenyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate?
[5-ethenyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate has a molecular weight of 601.66 g/mol, XLogP of 3.90, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethenyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 139320553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).