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

C20H23N5O4 — CID 11315470

IUPAC(2R,3R,4S,5R)-2-[6-(2,3-dihydroindol-1-yl)-8-ethylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCc1nc2c(N3CCc4ccccc43)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H23N5O4/c1-2-14-23-15-18(24-8-7-11-5-3-4-6-12(11)24)21-10-22-19(15)25(14)20-17(28)16(27)13(9-26)29-20/h3-6,10,13,16-17,20,26-28H,2,7-9H2,1H3/t13-,16-,17-,20-/m1/s1
InChIKeyFMFDRPKHXVALRT-AEVYOOLXSA-N
MW397.44 g/mol
LogP0.69
Rot. Bonds4

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

(2R,3R,4S,5R)-2-[6-(2,3-dihydroindol-1-yl)-8-ethylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 11315470) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-(2,3-dihydroindol-1-yl)-8-ethylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-(2,3-dihydroindol-1-yl)-8-ethylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID11315470
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Name(2R,3R,4S,5R)-2-[6-(2,3-dihydroindol-1-yl)-8-ethylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCc1nc2c(N3CCc4ccccc43)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H23N5O4/c1-2-14-23-15-18(24-8-7-11-5-3-4-6-12(11)24)21-10-22-19(15)25(14)20-17(28)16(27)13(9-26)29-20/h3-6,10,13,16-17,20,26-28H,2,7-9H2,1H3/t13-,16-,17-,20-/m1/s1
InChIKeyFMFDRPKHXVALRT-AEVYOOLXSA-N
XLogP0.69
TPSA116.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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-ethylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-(2,3-dihydroindol-1-yl)-8-ethylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 11315470) is (2R,3R,4S,5R)-2-[6-(2,3-dihydroindol-1-yl)-8-ethylpurin-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-ethylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-(2,3-dihydroindol-1-yl)-8-ethylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is CCc1nc2c(N3CCc4ccccc43)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-(2,3-dihydroindol-1-yl)-8-ethylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is FMFDRPKHXVALRT-AEVYOOLXSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-2-14-23-15-18(24-8-7-11-5-3-4-6-12(11)24)21-10-22-19(15)25(14)20-17(28)16(27)13(9-26)29-20/h3-6,10,13,16-17,20,26-28H,2,7-9H2,1H3/t13-,16-,17-,20-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-(2,3-dihydroindol-1-yl)-8-ethylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-(2,3-dihydroindol-1-yl)-8-ethylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 397.44 g/mol, XLogP of 0.69, 4 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-ethylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 11315470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).