(2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-[2-(pyridin-2-ylamino)ethylamino]purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;formic acid

C36H39N9O6 — CID 44532061

IUPAC(2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-[2-(pyridin-2-ylamino)ethylamino]purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;formic acid
SMILESCCc1cc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(NCCNc5ccccn5)nc43)[C@H](O)[C@@H]2O)on1.O=CO
InChIInChI=1S/C35H37N9O4.CH2O2/c1-2-24-19-26(48-43-24)31-29(45)30(46)34(47-31)44-21-40-28-32(39-20-25(22-11-5-3-6-12-22)23-13-7-4-8-14-23)41-35(42-33(28)44)38-18-17-37-27-15-9-10-16-36-27;2-1-3/h3-16,19,21,25,29-31,34,45-46H,2,17-18,20H2,1H3,(H,36,37)(H2,38,39,41,42);1H,(H,2,3)/t29-,30+,31+,34+;/m0./s1
InChIKeyBAZRQDSNJXTJTP-KQTLVNGBSA-N
MW693.77 g/mol
LogP4.23
Rot. Bonds13

About (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-[2-(pyridin-2-ylamino)ethylamino]purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;formic acid

(2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-[2-(pyridin-2-ylamino)ethylamino]purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;formic acid (PubChem CID 44532061) has the molecular formula C36H39N9O6 and a molecular weight of 693.77 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-[2-(pyridin-2-ylamino)ethylamino]purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;formic acid.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-[2-(pyridin-2-ylamino)ethylamino]purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;formic acid
PubChem CID44532061
Molecular FormulaC36H39N9O6
Molecular Weight693.77 g/mol
Exact Mass693.30
IUPAC Name(2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-[2-(pyridin-2-ylamino)ethylamino]purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;formic acid
SMILESCCc1cc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(NCCNc5ccccn5)nc43)[C@H](O)[C@@H]2O)on1.O=CO
InChIInChI=1S/C35H37N9O4.CH2O2/c1-2-24-19-26(48-43-24)31-29(45)30(46)34(47-31)44-21-40-28-32(39-20-25(22-11-5-3-6-12-22)23-13-7-4-8-14-23)41-35(42-33(28)44)38-18-17-37-27-15-9-10-16-36-27;2-1-3/h3-16,19,21,25,29-31,34,45-46H,2,17-18,20H2,1H3,(H,36,37)(H2,38,39,41,42);1H,(H,2,3)/t29-,30+,31+,34+;/m0./s1
InChIKeyBAZRQDSNJXTJTP-KQTLVNGBSA-N
XLogP4.23
TPSA205.60 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500693.77
LogP ≤ 54.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-[2-(pyridin-2-ylamino)ethylamino]purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;formic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-[2-(pyridin-2-ylamino)ethylamino]purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;formic acid?
The IUPAC name of (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-[2-(pyridin-2-ylamino)ethylamino]purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;formic acid (CID 44532061) is (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-[2-(pyridin-2-ylamino)ethylamino]purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;formic acid.
What is the SMILES notation for (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-[2-(pyridin-2-ylamino)ethylamino]purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;formic acid?
The canonical SMILES for (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-[2-(pyridin-2-ylamino)ethylamino]purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;formic acid is CCc1cc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(NCCNc5ccccn5)nc43)[C@H](O)[C@@H]2O)on1.O=CO.
What is the InChIKey of (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-[2-(pyridin-2-ylamino)ethylamino]purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;formic acid?
The InChIKey is BAZRQDSNJXTJTP-KQTLVNGBSA-N. The full InChI is InChI=1S/C35H37N9O4.CH2O2/c1-2-24-19-26(48-43-24)31-29(45)30(46)34(47-31)44-21-40-28-32(39-20-25(22-11-5-3-6-12-22)23-13-7-4-8-14-23)41-35(42-33(28)44)38-18-17-37-27-15-9-10-16-36-27;2-1-3/h3-16,19,21,25,29-31,34,45-46H,2,17-18,20H2,1H3,(H,36,37)(H2,38,39,41,42);1H,(H,2,3)/t29-,30+,31+,34+;/m0./s1.
What are the key properties of (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-[2-(pyridin-2-ylamino)ethylamino]purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;formic acid?
(2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-[2-(pyridin-2-ylamino)ethylamino]purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;formic acid has a molecular weight of 693.77 g/mol, XLogP of 4.23, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-[2-(pyridin-2-ylamino)ethylamino]purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;formic acid is sourced from PubChem (CID 44532061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).