3-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-dihydrofuran-2-yl]-6,7-dihydroxy-6-phenyl-5,7-dihydroimidazo[1,2-a]purin-9-one

C18H17N5O7 — CID 155727061

IUPAC3-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-dihydrofuran-2-yl]-6,7-dihydroxy-6-phenyl-5,7-dihydroimidazo[1,2-a]purin-9-one
SMILESO=c1c2ncn([C@@H]3OC(CO)=C(O)C3O)c2nc2n1C(O)C(O)(c1ccccc1)N2
InChIInChI=1S/C18H17N5O7/c24-6-9-11(25)12(26)15(30-9)22-7-19-10-13(22)20-17-21-18(29,8-4-2-1-3-5-8)16(28)23(17)14(10)27/h1-5,7,12,15-16,24-26,28-29H,6H2,(H,20,21)/t12?,15-,16?,18?/m1/s1
InChIKeyDEDKNJLZTAEOEL-ALGQSYFNSA-N
MW415.36 g/mol
LogP-0.99
Rot. Bonds3

About 3-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-dihydrofuran-2-yl]-6,7-dihydroxy-6-phenyl-5,7-dihydroimidazo[1,2-a]purin-9-one

3-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-dihydrofuran-2-yl]-6,7-dihydroxy-6-phenyl-5,7-dihydroimidazo[1,2-a]purin-9-one (PubChem CID 155727061) has the molecular formula C18H17N5O7 and a molecular weight of 415.36 g/mol. Its IUPAC name is 3-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-dihydrofuran-2-yl]-6,7-dihydroxy-6-phenyl-5,7-dihydroimidazo[1,2-a]purin-9-one.

Molecular Properties

Compound Name3-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-dihydrofuran-2-yl]-6,7-dihydroxy-6-phenyl-5,7-dihydroimidazo[1,2-a]purin-9-one
PubChem CID155727061
Molecular FormulaC18H17N5O7
Molecular Weight415.36 g/mol
Exact Mass415.11
IUPAC Name3-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-dihydrofuran-2-yl]-6,7-dihydroxy-6-phenyl-5,7-dihydroimidazo[1,2-a]purin-9-one
SMILESO=c1c2ncn([C@@H]3OC(CO)=C(O)C3O)c2nc2n1C(O)C(O)(c1ccccc1)N2
InChIInChI=1S/C18H17N5O7/c24-6-9-11(25)12(26)15(30-9)22-7-19-10-13(22)20-17-21-18(29,8-4-2-1-3-5-8)16(28)23(17)14(10)27/h1-5,7,12,15-16,24-26,28-29H,6H2,(H,20,21)/t12?,15-,16?,18?/m1/s1
InChIKeyDEDKNJLZTAEOEL-ALGQSYFNSA-N
XLogP-0.99
TPSA175.12 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500415.36
LogP ≤ 5-0.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 3-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-dihydrofuran-2-yl]-6,7-dihydroxy-6-phenyl-5,7-dihydroimidazo[1,2-a]purin-9-one with MolForge

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Related Compounds

(2R)-2-(6-amino-2-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)-2,3-dihydrofuran-3,4-diol
CID 168894612
(2R)-2-[6-[(4-bromophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)-2,3-dihydrofuran-3,4-diol
CID 154012831
[[(2R)-2-[2-chloro-6-[3-(4-methylphenyl)-3-phenylazetidin-1-yl]purin-9-yl]-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 163377760
(6S,8R)-8-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10-one
CID 136778020
[(2R)-3,4-dihydroxy-2-(6-oxo-1H-purin-9-yl)-2,3-dihydrofuran-5-yl]methyl dihydrogen phosphate
CID 163819141
[[(2R)-2-[2-chloro-6-(3-phenyl-2-azaspiro[3.5]nonan-2-yl)purin-9-yl]-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 163377810
2-amino-9-[(1R,2R,4R,5R)-6-benzyl-4-(hydroxymethyl)-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-yl]-1H-purin-6-one
CID 155885502
1-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-dihydrofuran-2-yl]-5-[(1-phenyltriazol-4-yl)methyl]pyrimidine-2,4-dione
CID 144823767
2-[[(2R)-3,4-dihydroxy-2-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]-2,3-dihydrofuran-5-yl]methylcarbamoylamino]acetic acid
CID 142407538
2-amino-9-[(4R,6R)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one
CID 169201565
9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one
CID 135432256
2-amino-9-[(1R,3R,4R,5S)-4,5,6-trihydroxy-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]-1H-purin-6-one
CID 163986255

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-dihydrofuran-2-yl]-6,7-dihydroxy-6-phenyl-5,7-dihydroimidazo[1,2-a]purin-9-one?
The IUPAC name of 3-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-dihydrofuran-2-yl]-6,7-dihydroxy-6-phenyl-5,7-dihydroimidazo[1,2-a]purin-9-one (CID 155727061) is 3-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-dihydrofuran-2-yl]-6,7-dihydroxy-6-phenyl-5,7-dihydroimidazo[1,2-a]purin-9-one.
What is the SMILES notation for 3-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-dihydrofuran-2-yl]-6,7-dihydroxy-6-phenyl-5,7-dihydroimidazo[1,2-a]purin-9-one?
The canonical SMILES for 3-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-dihydrofuran-2-yl]-6,7-dihydroxy-6-phenyl-5,7-dihydroimidazo[1,2-a]purin-9-one is O=c1c2ncn([C@@H]3OC(CO)=C(O)C3O)c2nc2n1C(O)C(O)(c1ccccc1)N2.
What is the InChIKey of 3-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-dihydrofuran-2-yl]-6,7-dihydroxy-6-phenyl-5,7-dihydroimidazo[1,2-a]purin-9-one?
The InChIKey is DEDKNJLZTAEOEL-ALGQSYFNSA-N. The full InChI is InChI=1S/C18H17N5O7/c24-6-9-11(25)12(26)15(30-9)22-7-19-10-13(22)20-17-21-18(29,8-4-2-1-3-5-8)16(28)23(17)14(10)27/h1-5,7,12,15-16,24-26,28-29H,6H2,(H,20,21)/t12?,15-,16?,18?/m1/s1.
What are the key properties of 3-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-dihydrofuran-2-yl]-6,7-dihydroxy-6-phenyl-5,7-dihydroimidazo[1,2-a]purin-9-one?
3-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-dihydrofuran-2-yl]-6,7-dihydroxy-6-phenyl-5,7-dihydroimidazo[1,2-a]purin-9-one has a molecular weight of 415.36 g/mol, XLogP of -0.99, 3 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-dihydrofuran-2-yl]-6,7-dihydroxy-6-phenyl-5,7-dihydroimidazo[1,2-a]purin-9-one is sourced from PubChem (CID 155727061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).