(2R,3S,4R,5R)-2-[(R)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl(hydroxy)methyl]-5-(4-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

C22H25N3O4 — CID 142574968

IUPAC(2R,3S,4R,5R)-2-[(R)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl(hydroxy)methyl]-5-(4-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCC(C)c1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc3c(c2)CC3)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H25N3O4/c1-11(2)16-15-7-8-25(21(15)24-10-23-16)22-19(28)18(27)20(29-22)17(26)14-6-4-12-3-5-13(12)9-14/h4,6-11,17-20,22,26-28H,3,5H2,1-2H3/t17-,18+,19-,20-,22-/m1/s1
InChIKeyKRALCMTVPPDMPC-AIYVTKCESA-N
MW395.46 g/mol
LogP2.01
Rot. Bonds4

About (2R,3S,4R,5R)-2-[(R)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl(hydroxy)methyl]-5-(4-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

(2R,3S,4R,5R)-2-[(R)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl(hydroxy)methyl]-5-(4-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (PubChem CID 142574968) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[(R)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl(hydroxy)methyl]-5-(4-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[(R)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl(hydroxy)methyl]-5-(4-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
PubChem CID142574968
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name(2R,3S,4R,5R)-2-[(R)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl(hydroxy)methyl]-5-(4-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCC(C)c1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc3c(c2)CC3)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H25N3O4/c1-11(2)16-15-7-8-25(21(15)24-10-23-16)22-19(28)18(27)20(29-22)17(26)14-6-4-12-3-5-13(12)9-14/h4,6-11,17-20,22,26-28H,3,5H2,1-2H3/t17-,18+,19-,20-,22-/m1/s1
InChIKeyKRALCMTVPPDMPC-AIYVTKCESA-N
XLogP2.01
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,3S,4R,5R)-2-[(R)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl(hydroxy)methyl]-5-(4-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol with MolForge

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

Launch Full Analysis

Related Compounds

(2R,3S,4R,5R)-2-[(S)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl(hydroxy)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 162505668
(2S,3S,4R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl(hydroxy)methyl]oxolane-3,4-diol
CID 168792072
(2R,3S,4R,5R)-2-[(4-fluoro-3-methylphenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 139519011
(2R,3S,4R,5R)-2-[hydroxy-(2-methyl-4-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 139519006
(2R,3S,4R,5R)-2-[(3-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 139519001
(3R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(S)-hydroxy(phenyl)methyl]oxolane-3,4-diol
CID 166161383
(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol
CID 164584842
2-[[2-(dimethylamino)-4-pyridinyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 139538518
(2R,3S,4R,5R)-2-[(R)-[3-[(E)-1,1-difluorobut-2-en-2-yl]-4-methylphenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 122522254
[7-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamothioic S-acid
CID 135317035
(2R,3S,4R,5R)-2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 135307604
3-[7-[(2R,3R,4S,5R)-5-[(4-chloro-3-fluorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-1,1-dimethylurea
CID 135317186

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-[(R)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl(hydroxy)methyl]-5-(4-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-[(R)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl(hydroxy)methyl]-5-(4-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (CID 142574968) is (2R,3S,4R,5R)-2-[(R)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl(hydroxy)methyl]-5-(4-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-[(R)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl(hydroxy)methyl]-5-(4-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-[(R)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl(hydroxy)methyl]-5-(4-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is CC(C)c1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc3c(c2)CC3)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-[(R)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl(hydroxy)methyl]-5-(4-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The InChIKey is KRALCMTVPPDMPC-AIYVTKCESA-N. The full InChI is InChI=1S/C22H25N3O4/c1-11(2)16-15-7-8-25(21(15)24-10-23-16)22-19(28)18(27)20(29-22)17(26)14-6-4-12-3-5-13(12)9-14/h4,6-11,17-20,22,26-28H,3,5H2,1-2H3/t17-,18+,19-,20-,22-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-[(R)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl(hydroxy)methyl]-5-(4-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
(2R,3S,4R,5R)-2-[(R)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl(hydroxy)methyl]-5-(4-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol has a molecular weight of 395.46 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-[(R)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl(hydroxy)methyl]-5-(4-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is sourced from PubChem (CID 142574968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).