(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)purin-9-yl]oxolane-3,4-diol

C20H23N5O4 — CID 10135424

IUPAC(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)purin-9-yl]oxolane-3,4-diol
SMILESOC[C@H]1OC(n2cnc3c(N4CCCc5ccccc5C4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H23N5O4/c26-9-14-16(27)17(28)20(29-14)25-11-23-15-18(21-10-22-19(15)25)24-7-3-6-12-4-1-2-5-13(12)8-24/h1-2,4-5,10-11,14,16-17,20,26-28H,3,6-9H2/t14-,16-,17-,20?/m1/s1
InChIKeyJEPYTNKAWURWPZ-FIALEDGQSA-N
MW397.44 g/mol
LogP0.39
Rot. Bonds3

About (2R,3S,4R)-2-(hydroxymethyl)-5-[6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)purin-9-yl]oxolane-3,4-diol

(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)purin-9-yl]oxolane-3,4-diol (PubChem CID 10135424) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is (2R,3S,4R)-2-(hydroxymethyl)-5-[6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)purin-9-yl]oxolane-3,4-diol
PubChem CID10135424
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Name(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)purin-9-yl]oxolane-3,4-diol
SMILESOC[C@H]1OC(n2cnc3c(N4CCCc5ccccc5C4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H23N5O4/c26-9-14-16(27)17(28)20(29-14)25-11-23-15-18(21-10-22-19(15)25)24-7-3-6-12-4-1-2-5-13(12)8-24/h1-2,4-5,10-11,14,16-17,20,26-28H,3,6-9H2/t14-,16-,17-,20?/m1/s1
InChIKeyJEPYTNKAWURWPZ-FIALEDGQSA-N
XLogP0.39
TPSA116.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;ethane
CID 90993426
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-(6-piperidin-1-ylpurin-9-yl)oxolane-3,4-diol
CID 928080
2-(hydroxymethyl)-5-[6-(1,2,3,4-tetrahydronaphthalen-2-ylamino)purin-9-yl]oxolane-3,4-diol
CID 14888644
2-[6-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 14348643
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(trifluoromethyl)purin-9-yl]oxolane-3,4-diol
CID 11723503
(2R,4R,5R)-2-(6-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11957679
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2R,3R,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 12810918
(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,3S,4R)-2-(hydroxymethyl)-5-[6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (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) is (2R,3S,4R)-2-(hydroxymethyl)-5-[6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R)-2-(hydroxymethyl)-5-[6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R)-2-(hydroxymethyl)-5-[6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)purin-9-yl]oxolane-3,4-diol is OC[C@H]1OC(n2cnc3c(N4CCCc5ccccc5C4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R)-2-(hydroxymethyl)-5-[6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)purin-9-yl]oxolane-3,4-diol?
The InChIKey is JEPYTNKAWURWPZ-FIALEDGQSA-N. The full InChI is InChI=1S/C20H23N5O4/c26-9-14-16(27)17(28)20(29-14)25-11-23-15-18(21-10-22-19(15)25)24-7-3-6-12-4-1-2-5-13(12)8-24/h1-2,4-5,10-11,14,16-17,20,26-28H,3,6-9H2/t14-,16-,17-,20?/m1/s1.
What are the key properties of (2R,3S,4R)-2-(hydroxymethyl)-5-[6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)purin-9-yl]oxolane-3,4-diol?
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)purin-9-yl]oxolane-3,4-diol has a molecular weight of 397.44 g/mol, XLogP of 0.39, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-2-(hydroxymethyl)-5-[6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 10135424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).