(2R,3S,4R,5R)-2-[(R)-hydroxy(1,2,3,4-tetrahydroisoquinolin-8-yl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

C21H24N4O4 — CID 122497045

IUPAC(2R,3S,4R,5R)-2-[(R)-hydroxy(1,2,3,4-tetrahydroisoquinolin-8-yl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2cccc3c2CNCC3)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H24N4O4/c1-11-13-6-8-25(20(13)24-10-23-11)21-18(28)17(27)19(29-21)16(26)14-4-2-3-12-5-7-22-9-15(12)14/h2-4,6,8,10,16-19,21-22,26-28H,5,7,9H2,1H3/t16-,17+,18-,19-,21-/m1/s1
InChIKeyIRRYGHOMAHMGTM-TWHPPBISSA-N
MW396.45 g/mol
LogP0.74
Rot. Bonds3

About (2R,3S,4R,5R)-2-[(R)-hydroxy(1,2,3,4-tetrahydroisoquinolin-8-yl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

(2R,3S,4R,5R)-2-[(R)-hydroxy(1,2,3,4-tetrahydroisoquinolin-8-yl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (PubChem CID 122497045) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[(R)-hydroxy(1,2,3,4-tetrahydroisoquinolin-8-yl)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(1,2,3,4-tetrahydroisoquinolin-8-yl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
PubChem CID122497045
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name(2R,3S,4R,5R)-2-[(R)-hydroxy(1,2,3,4-tetrahydroisoquinolin-8-yl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2cccc3c2CNCC3)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H24N4O4/c1-11-13-6-8-25(20(13)24-10-23-11)21-18(28)17(27)19(29-21)16(26)14-4-2-3-12-5-7-22-9-15(12)14/h2-4,6,8,10,16-19,21-22,26-28H,5,7,9H2,1H3/t16-,17+,18-,19-,21-/m1/s1
InChIKeyIRRYGHOMAHMGTM-TWHPPBISSA-N
XLogP0.74
TPSA112.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R,3S,4R,5R)-2-[(R)-hydroxy(1,2,3,4-tetrahydroisoquinolin-8-yl)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(1,2,3,4-tetrahydroisoquinolin-8-yl)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(1,2,3,4-tetrahydroisoquinolin-8-yl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (CID 122497045) is (2R,3S,4R,5R)-2-[(R)-hydroxy(1,2,3,4-tetrahydroisoquinolin-8-yl)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(1,2,3,4-tetrahydroisoquinolin-8-yl)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(1,2,3,4-tetrahydroisoquinolin-8-yl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2cccc3c2CNCC3)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-[(R)-hydroxy(1,2,3,4-tetrahydroisoquinolin-8-yl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The InChIKey is IRRYGHOMAHMGTM-TWHPPBISSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-11-13-6-8-25(20(13)24-10-23-11)21-18(28)17(27)19(29-21)16(26)14-4-2-3-12-5-7-22-9-15(12)14/h2-4,6,8,10,16-19,21-22,26-28H,5,7,9H2,1H3/t16-,17+,18-,19-,21-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-[(R)-hydroxy(1,2,3,4-tetrahydroisoquinolin-8-yl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
(2R,3S,4R,5R)-2-[(R)-hydroxy(1,2,3,4-tetrahydroisoquinolin-8-yl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol has a molecular weight of 396.45 g/mol, XLogP of 0.74, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-[(R)-hydroxy(1,2,3,4-tetrahydroisoquinolin-8-yl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is sourced from PubChem (CID 122497045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).