(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

C20H21N3O4 — CID 162505668

IUPAC(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
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H](O)c2ccc3c(c2)CC3)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H21N3O4/c1-10-14-6-7-23(19(14)22-9-21-10)20-17(26)16(25)18(27-20)15(24)13-5-3-11-2-4-12(11)8-13/h3,5-9,15-18,20,24-26H,2,4H2,1H3/t15-,16-,17+,18+,20+/m0/s1
InChIKeyGIVBMSCEMGCGQJ-WRMBXCAGSA-N
MW367.41 g/mol
LogP1.19
Rot. Bonds3

About (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

(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 (PubChem CID 162505668) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162505668
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name(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
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H](O)c2ccc3c(c2)CC3)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H21N3O4/c1-10-14-6-7-23(19(14)22-9-21-10)20-17(26)16(25)18(27-20)15(24)13-5-3-11-2-4-12(11)8-13/h3,5-9,15-18,20,24-26H,2,4H2,1H3/t15-,16-,17+,18+,20+/m0/s1
InChIKeyGIVBMSCEMGCGQJ-WRMBXCAGSA-N
XLogP1.19
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(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
2-[hydroxy-(6-methyl-3-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 139538489
(2R,3S,4R,5R)-2-[(3-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 139519001
(2R,3S,4R,5R)-2-[(R)-(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 122496932
2-[[2-(dimethylamino)-4-pyridinyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 139538518
2-[cyclopropyl(hydroxy)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 139538535
(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
2-[amino-(3,4-difluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 122496916
(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,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3,4-difluorophenyl)-hydroxymethyl]oxolane-3,4-diol
CID 122669398

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ncnc2c1ccn2[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-[(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?
The InChIKey is GIVBMSCEMGCGQJ-WRMBXCAGSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-10-14-6-7-23(19(14)22-9-21-10)20-17(26)16(25)18(27-20)15(24)13-5-3-11-2-4-12(11)8-13/h3,5-9,15-18,20,24-26H,2,4H2,1H3/t15-,16-,17+,18+,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 367.41 g/mol, XLogP of 1.19, 3 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-[(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 is sourced from PubChem (CID 162505668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).