(2R,3S,4R,5R)-2-[(R)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

C22H27N3O4 — CID 137479755

IUPAC(2R,3S,4R,5R)-2-[(R)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(C(C)C)cc2)[C@@](C)(O)[C@H]1O
InChIInChI=1S/C22H27N3O4/c1-12(2)14-5-7-15(8-6-14)17(26)19-22(4,28)18(27)21(29-19)25-10-9-16-13(3)23-11-24-20(16)25/h5-12,17-19,21,26-28H,1-4H3/t17-,18+,19-,21-,22+/m1/s1
InChIKeyVQVYWOQHSIFPMT-NJKFVAIMSA-N
MW397.48 g/mol
LogP2.61
Rot. Bonds4

About (2R,3S,4R,5R)-2-[(R)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

(2R,3S,4R,5R)-2-[(R)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (PubChem CID 137479755) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[(R)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[(R)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
PubChem CID137479755
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name(2R,3S,4R,5R)-2-[(R)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(C(C)C)cc2)[C@@](C)(O)[C@H]1O
InChIInChI=1S/C22H27N3O4/c1-12(2)14-5-7-15(8-6-14)17(26)19-22(4,28)18(27)21(29-19)25-10-9-16-13(3)23-11-24-20(16)25/h5-12,17-19,21,26-28H,1-4H3/t17-,18+,19-,21-,22+/m1/s1
InChIKeyVQVYWOQHSIFPMT-NJKFVAIMSA-N
XLogP2.61
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,3S,4R,5R)-2-[(R)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-[(R)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-[(R)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (CID 137479755) is (2R,3S,4R,5R)-2-[(R)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-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-[(R)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-[(R)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(C(C)C)cc2)[C@@](C)(O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-[(R)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The InChIKey is VQVYWOQHSIFPMT-NJKFVAIMSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-12(2)14-5-7-15(8-6-14)17(26)19-22(4,28)18(27)21(29-19)25-10-9-16-13(3)23-11-24-20(16)25/h5-12,17-19,21,26-28H,1-4H3/t17-,18+,19-,21-,22+/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-[(R)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
(2R,3S,4R,5R)-2-[(R)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol has a molecular weight of 397.48 g/mol, XLogP of 2.61, 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)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is sourced from PubChem (CID 137479755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).