[(2R,5R)-2-(6-oxo-1H-purin-9-yl)-5-prop-2-enyl-2H-furan-5-yl]methyl benzoate

C20H18N4O4 — CID 136694663

IUPAC[(2R,5R)-2-(6-oxo-1H-purin-9-yl)-5-prop-2-enyl-2H-furan-5-yl]methyl benzoate
SMILESC=CC[C@]1(COC(=O)c2ccccc2)C=C[C@H](n2cnc3c(=O)[nH]cnc32)O1
InChIInChI=1S/C20H18N4O4/c1-2-9-20(11-27-19(26)14-6-4-3-5-7-14)10-8-15(28-20)24-13-23-16-17(24)21-12-22-18(16)25/h2-8,10,12-13,15H,1,9,11H2,(H,21,22,25)/t15-,20-/m1/s1
InChIKeySAIRDQRPIZRJKA-FOIQADDNSA-N
MW378.39 g/mol
LogP2.38
Rot. Bonds6

About [(2R,5R)-2-(6-oxo-1H-purin-9-yl)-5-prop-2-enyl-2H-furan-5-yl]methyl benzoate

[(2R,5R)-2-(6-oxo-1H-purin-9-yl)-5-prop-2-enyl-2H-furan-5-yl]methyl benzoate (PubChem CID 136694663) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is [(2R,5R)-2-(6-oxo-1H-purin-9-yl)-5-prop-2-enyl-2H-furan-5-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,5R)-2-(6-oxo-1H-purin-9-yl)-5-prop-2-enyl-2H-furan-5-yl]methyl benzoate
PubChem CID136694663
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC Name[(2R,5R)-2-(6-oxo-1H-purin-9-yl)-5-prop-2-enyl-2H-furan-5-yl]methyl benzoate
SMILESC=CC[C@]1(COC(=O)c2ccccc2)C=C[C@H](n2cnc3c(=O)[nH]cnc32)O1
InChIInChI=1S/C20H18N4O4/c1-2-9-20(11-27-19(26)14-6-4-3-5-7-14)10-8-15(28-20)24-13-23-16-17(24)21-12-22-18(16)25/h2-8,10,12-13,15H,1,9,11H2,(H,21,22,25)/t15-,20-/m1/s1
InChIKeySAIRDQRPIZRJKA-FOIQADDNSA-N
XLogP2.38
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-prop-2-enyl-2H-furan-2-yl]-1H-purin-6-one
CID 135480219
[(3aR,4S,6S,6aS)-2,2-dimethyl-4-(6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 135677502
[(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate
CID 136690084
[(3aR,4R,6R,6aR)-4-(6-oxo-1H-purin-9-yl)-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 137138635
2-amino-9-[(2R)-5,5-bis(hydroxymethyl)-2H-furan-2-yl]-1H-purin-6-one
CID 135981637
9-[(1R,4S,5S)-4,5-dihydroxy-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one
CID 135405747
[2,2-dimethyl-4-(6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl phenyl carbonate
CID 135459447
[(2R,6R)-6-(6-chloropurin-9-yl)-3,3-difluoro-2,6-dihydropyran-2-yl]methyl benzoate
CID 102039381
[(2R,3R,4R,5R)-3,4-bis[(4-methylbenzoyl)oxy]-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 4-methylbenzoate
CID 135409656
[(2R,3R,4R,5R)-5-(6-oxo-1H-purin-9-yl)-3,4-bis[[3-(trifluoromethyl)benzoyl]oxy]oxolan-2-yl]methyl 3-(trifluoromethyl)benzoate
CID 135528235
[5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methyl 4-phenylbenzoate
CID 123191528
[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 137248540

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-(6-oxo-1H-purin-9-yl)-5-prop-2-enyl-2H-furan-5-yl]methyl benzoate?
The IUPAC name of [(2R,5R)-2-(6-oxo-1H-purin-9-yl)-5-prop-2-enyl-2H-furan-5-yl]methyl benzoate (CID 136694663) is [(2R,5R)-2-(6-oxo-1H-purin-9-yl)-5-prop-2-enyl-2H-furan-5-yl]methyl benzoate.
What is the SMILES notation for [(2R,5R)-2-(6-oxo-1H-purin-9-yl)-5-prop-2-enyl-2H-furan-5-yl]methyl benzoate?
The canonical SMILES for [(2R,5R)-2-(6-oxo-1H-purin-9-yl)-5-prop-2-enyl-2H-furan-5-yl]methyl benzoate is C=CC[C@]1(COC(=O)c2ccccc2)C=C[C@H](n2cnc3c(=O)[nH]cnc32)O1.
What is the InChIKey of [(2R,5R)-2-(6-oxo-1H-purin-9-yl)-5-prop-2-enyl-2H-furan-5-yl]methyl benzoate?
The InChIKey is SAIRDQRPIZRJKA-FOIQADDNSA-N. The full InChI is InChI=1S/C20H18N4O4/c1-2-9-20(11-27-19(26)14-6-4-3-5-7-14)10-8-15(28-20)24-13-23-16-17(24)21-12-22-18(16)25/h2-8,10,12-13,15H,1,9,11H2,(H,21,22,25)/t15-,20-/m1/s1.
What are the key properties of [(2R,5R)-2-(6-oxo-1H-purin-9-yl)-5-prop-2-enyl-2H-furan-5-yl]methyl benzoate?
[(2R,5R)-2-(6-oxo-1H-purin-9-yl)-5-prop-2-enyl-2H-furan-5-yl]methyl benzoate has a molecular weight of 378.39 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-2-(6-oxo-1H-purin-9-yl)-5-prop-2-enyl-2H-furan-5-yl]methyl benzoate is sourced from PubChem (CID 136694663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).