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

C23H28N4O3 — CID 146347139

IUPAC(2R,3S,4R,5R)-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-[(1S)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]oxolane-3,4-diol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H](C)c2cccc3c2CNCC3)[C@@](C)(O)[C@H]1O
InChIInChI=1S/C23H28N4O3/c1-13(16-6-4-5-15-7-9-24-11-18(15)16)20-23(3,29)19(28)22(30-20)27-10-8-17-14(2)25-12-26-21(17)27/h4-6,8,10,12-13,19-20,22,24,28-29H,7,9,11H2,1-3H3/t13-,19-,20+,22+,23-/m0/s1
InChIKeyAGWRBBHAWLWZOE-IDUJSCLWSA-N
MW408.50 g/mol
LogP2.20
Rot. Bonds3

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

(2R,3S,4R,5R)-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-[(1S)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]oxolane-3,4-diol (PubChem CID 146347139) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is (2R,3S,4R,5R)-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-[(1S)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-[(1S)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]oxolane-3,4-diol
PubChem CID146347139
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name(2R,3S,4R,5R)-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-[(1S)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]oxolane-3,4-diol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H](C)c2cccc3c2CNCC3)[C@@](C)(O)[C@H]1O
InChIInChI=1S/C23H28N4O3/c1-13(16-6-4-5-15-7-9-24-11-18(15)16)20-23(3,29)19(28)22(30-20)27-10-8-17-14(2)25-12-26-21(17)27/h4-6,8,10,12-13,19-20,22,24,28-29H,7,9,11H2,1-3H3/t13-,19-,20+,22+,23-/m0/s1
InChIKeyAGWRBBHAWLWZOE-IDUJSCLWSA-N
XLogP2.20
TPSA92.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-[(1S)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-[(1S)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]oxolane-3,4-diol (CID 146347139) is (2R,3S,4R,5R)-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-[(1S)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-[(1S)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-[(1S)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]oxolane-3,4-diol is Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H](C)c2cccc3c2CNCC3)[C@@](C)(O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-[(1S)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]oxolane-3,4-diol?
The InChIKey is AGWRBBHAWLWZOE-IDUJSCLWSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-13(16-6-4-5-15-7-9-24-11-18(15)16)20-23(3,29)19(28)22(30-20)27-10-8-17-14(2)25-12-26-21(17)27/h4-6,8,10,12-13,19-20,22,24,28-29H,7,9,11H2,1-3H3/t13-,19-,20+,22+,23-/m0/s1.
What are the key properties of (2R,3S,4R,5R)-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-[(1S)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]oxolane-3,4-diol?
(2R,3S,4R,5R)-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-[(1S)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]oxolane-3,4-diol has a molecular weight of 408.50 g/mol, XLogP of 2.20, 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)-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-[(1S)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]oxolane-3,4-diol is sourced from PubChem (CID 146347139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).