(2R,3R,4S,5R)-2-[4-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C20H23N5O4 — CID 142808625

IUPAC(2R,3R,4S,5R)-2-[4-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1cc(N1CCc3ccccc3C1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H23N5O4/c21-18-13-7-15(24-6-5-11-3-1-2-4-12(11)8-24)25(19(13)23-10-22-18)20-17(28)16(27)14(9-26)29-20/h1-4,7,10,14,16-17,20,26-28H,5-6,8-9H2,(H2,21,22,23)/t14-,16-,17-,20-/m1/s1
InChIKeyYFXILVCUJCFOCB-WVSUBDOOSA-N
MW397.44 g/mol
LogP0.19
Rot. Bonds3

About (2R,3R,4S,5R)-2-[4-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[4-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 142808625) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[4-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[4-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID142808625
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Name(2R,3R,4S,5R)-2-[4-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1cc(N1CCc3ccccc3C1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H23N5O4/c21-18-13-7-15(24-6-5-11-3-1-2-4-12(11)8-24)25(19(13)23-10-22-18)20-17(28)16(27)14(9-26)29-20/h1-4,7,10,14,16-17,20,26-28H,5-6,8-9H2,(H2,21,22,23)/t14-,16-,17-,20-/m1/s1
InChIKeyYFXILVCUJCFOCB-WVSUBDOOSA-N
XLogP0.19
TPSA129.89 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4S,5R)-2-[4-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-[4-amino-6-(benzotriazol-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 132820036
2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;ethane
CID 90993426
(2R,3R,4S,5R)-2-[4-amino-6-(6-chlorobenzotriazol-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 132820038
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)purin-9-yl]oxolane-3,4-diol
CID 10135424
(2R,3R,4R,5S,6S,7R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol
CID 71171797
(3R,4S,5R)-2-(4,6-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 118636138
(2R,3R,4S,5R)-2-(4-amino-6-thiophen-2-ylpyrimido[4,5-b]indol-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 71770929
(2R,5R)-2-(6-amino-8-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57098518
(2S,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7166681
(2R,3R,4S,5R)-2-(6-amino-8-cyclopentylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 54375008
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[4-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[4-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 142808625) is (2R,3R,4S,5R)-2-[4-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[4-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[4-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1ncnc2c1cc(N1CCc3ccccc3C1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[4-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is YFXILVCUJCFOCB-WVSUBDOOSA-N. The full InChI is InChI=1S/C20H23N5O4/c21-18-13-7-15(24-6-5-11-3-1-2-4-12(11)8-24)25(19(13)23-10-22-18)20-17(28)16(27)14(9-26)29-20/h1-4,7,10,14,16-17,20,26-28H,5-6,8-9H2,(H2,21,22,23)/t14-,16-,17-,20-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[4-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[4-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 397.44 g/mol, XLogP of 0.19, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[4-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 142808625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).