(2R,3R,4S,5R)-2-[6-(2,3-dihydroindol-1-yl)-8-iodopurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C18H18IN5O4 — CID 11329418

IUPAC(2R,3R,4S,5R)-2-[6-(2,3-dihydroindol-1-yl)-8-iodopurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2c(I)nc3c(N4CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H18IN5O4/c19-18-22-12-15(23-6-5-9-3-1-2-4-10(9)23)20-8-21-16(12)24(18)17-14(27)13(26)11(7-25)28-17/h1-4,8,11,13-14,17,25-27H,5-7H2/t11-,13-,14-,17-/m1/s1
InChIKeyZUDAGLBFGLQLHQ-LSCFUAHRSA-N
MW495.28 g/mol
LogP0.74
Rot. Bonds3

About (2R,3R,4S,5R)-2-[6-(2,3-dihydroindol-1-yl)-8-iodopurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-(2,3-dihydroindol-1-yl)-8-iodopurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 11329418) has the molecular formula C18H18IN5O4 and a molecular weight of 495.28 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-(2,3-dihydroindol-1-yl)-8-iodopurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-(2,3-dihydroindol-1-yl)-8-iodopurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID11329418
Molecular FormulaC18H18IN5O4
Molecular Weight495.28 g/mol
Exact Mass495.04
IUPAC Name(2R,3R,4S,5R)-2-[6-(2,3-dihydroindol-1-yl)-8-iodopurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2c(I)nc3c(N4CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H18IN5O4/c19-18-22-12-15(23-6-5-9-3-1-2-4-10(9)23)20-8-21-16(12)24(18)17-14(27)13(26)11(7-25)28-17/h1-4,8,11,13-14,17,25-27H,5-7H2/t11-,13-,14-,17-/m1/s1
InChIKeyZUDAGLBFGLQLHQ-LSCFUAHRSA-N
XLogP0.74
TPSA116.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.28
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-(2,3-dihydroindol-1-yl)-8-iodopurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-(2,3-dihydroindol-1-yl)-8-iodopurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 11329418) is (2R,3R,4S,5R)-2-[6-(2,3-dihydroindol-1-yl)-8-iodopurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-(2,3-dihydroindol-1-yl)-8-iodopurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-(2,3-dihydroindol-1-yl)-8-iodopurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](n2c(I)nc3c(N4CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-(2,3-dihydroindol-1-yl)-8-iodopurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is ZUDAGLBFGLQLHQ-LSCFUAHRSA-N. The full InChI is InChI=1S/C18H18IN5O4/c19-18-22-12-15(23-6-5-9-3-1-2-4-10(9)23)20-8-21-16(12)24(18)17-14(27)13(26)11(7-25)28-17/h1-4,8,11,13-14,17,25-27H,5-7H2/t11-,13-,14-,17-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-(2,3-dihydroindol-1-yl)-8-iodopurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-(2,3-dihydroindol-1-yl)-8-iodopurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 495.28 g/mol, XLogP of 0.74, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-(2,3-dihydroindol-1-yl)-8-iodopurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 11329418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).