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

C19H19N5O4 — CID 24882390

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(indol-1-ylmethyl)purin-9-yl]oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(Cn4ccc5ccccc54)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H19N5O4/c25-8-14-16(26)17(27)19(28-14)24-10-22-15-12(20-9-21-18(15)24)7-23-6-5-11-3-1-2-4-13(11)23/h1-6,9-10,14,16-17,19,25-27H,7-8H2/t14-,16-,17-,19-/m1/s1
InChIKeyFIKFEYCVLWVMHB-KLICCBINSA-N
MW381.39 g/mol
LogP0.44
Rot. Bonds4

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

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(indol-1-ylmethyl)purin-9-yl]oxolane-3,4-diol (PubChem CID 24882390) has the molecular formula C19H19N5O4 and a molecular weight of 381.39 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(indol-1-ylmethyl)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(indol-1-ylmethyl)purin-9-yl]oxolane-3,4-diol
PubChem CID24882390
Molecular FormulaC19H19N5O4
Molecular Weight381.39 g/mol
Exact Mass381.14
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(indol-1-ylmethyl)purin-9-yl]oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(Cn4ccc5ccccc54)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H19N5O4/c25-8-14-16(26)17(27)19(28-14)24-10-22-15-12(20-9-21-18(15)24)7-23-6-5-11-3-1-2-4-13(11)23/h1-6,9-10,14,16-17,19,25-27H,7-8H2/t14-,16-,17-,19-/m1/s1
InChIKeyFIKFEYCVLWVMHB-KLICCBINSA-N
XLogP0.44
TPSA118.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(indol-1-ylmethyl)purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(indol-1-ylmethyl)purin-9-yl]oxolane-3,4-diol (CID 24882390) is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(indol-1-ylmethyl)purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(indol-1-ylmethyl)purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(indol-1-ylmethyl)purin-9-yl]oxolane-3,4-diol is OC[C@H]1O[C@@H](n2cnc3c(Cn4ccc5ccccc54)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(indol-1-ylmethyl)purin-9-yl]oxolane-3,4-diol?
The InChIKey is FIKFEYCVLWVMHB-KLICCBINSA-N. The full InChI is InChI=1S/C19H19N5O4/c25-8-14-16(26)17(27)19(28-14)24-10-22-15-12(20-9-21-18(15)24)7-23-6-5-11-3-1-2-4-13(11)23/h1-6,9-10,14,16-17,19,25-27H,7-8H2/t14-,16-,17-,19-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(indol-1-ylmethyl)purin-9-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(indol-1-ylmethyl)purin-9-yl]oxolane-3,4-diol has a molecular weight of 381.39 g/mol, XLogP of 0.44, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(indol-1-ylmethyl)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 24882390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).