4-[(2S)-2-[3-[3-[4-[[[6-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]amino]methyl]phenyl]phenoxy]propylamino]-3-hydroxypropyl]phenol

C35H41N7O5 — CID 70846448

IUPAC4-[(2S)-2-[3-[3-[4-[[[6-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]amino]methyl]phenyl]phenoxy]propylamino]-3-hydroxypropyl]phenol
SMILESNc1ncnc2c1nc(NCc1ccc(-c3cccc(OCCCN[C@H](CO)Cc4ccc(O)cc4)c3)cc1)n2[C@H]1CC[C@@H](CO)O1
InChIInChI=1S/C35H41N7O5/c36-33-32-34(40-22-39-33)42(31-14-13-30(21-44)47-31)35(41-32)38-19-24-5-9-25(10-6-24)26-3-1-4-29(18-26)46-16-2-15-37-27(20-43)17-23-7-11-28(45)12-8-23/h1,3-12,18,22,27,30-31,37,43-45H,2,13-17,19-21H2,(H,38,41)(H2,36,39,40)/t27-,30-,31+/m0/s1
InChIKeySPKFXRKHQLHPDE-FKCXQASGSA-N
MW639.76 g/mol
LogP4.03
Rot. Bonds15

About 4-[(2S)-2-[3-[3-[4-[[[6-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]amino]methyl]phenyl]phenoxy]propylamino]-3-hydroxypropyl]phenol

4-[(2S)-2-[3-[3-[4-[[[6-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]amino]methyl]phenyl]phenoxy]propylamino]-3-hydroxypropyl]phenol (PubChem CID 70846448) has the molecular formula C35H41N7O5 and a molecular weight of 639.76 g/mol. Its IUPAC name is 4-[(2S)-2-[3-[3-[4-[[[6-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]amino]methyl]phenyl]phenoxy]propylamino]-3-hydroxypropyl]phenol.

Molecular Properties

Compound Name4-[(2S)-2-[3-[3-[4-[[[6-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]amino]methyl]phenyl]phenoxy]propylamino]-3-hydroxypropyl]phenol
PubChem CID70846448
Molecular FormulaC35H41N7O5
Molecular Weight639.76 g/mol
Exact Mass639.32
IUPAC Name4-[(2S)-2-[3-[3-[4-[[[6-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]amino]methyl]phenyl]phenoxy]propylamino]-3-hydroxypropyl]phenol
SMILESNc1ncnc2c1nc(NCc1ccc(-c3cccc(OCCCN[C@H](CO)Cc4ccc(O)cc4)c3)cc1)n2[C@H]1CC[C@@H](CO)O1
InChIInChI=1S/C35H41N7O5/c36-33-32-34(40-22-39-33)42(31-14-13-30(21-44)47-31)35(41-32)38-19-24-5-9-25(10-6-24)26-3-1-4-29(18-26)46-16-2-15-37-27(20-43)17-23-7-11-28(45)12-8-23/h1,3-12,18,22,27,30-31,37,43-45H,2,13-17,19-21H2,(H,38,41)(H2,36,39,40)/t27-,30-,31+/m0/s1
InChIKeySPKFXRKHQLHPDE-FKCXQASGSA-N
XLogP4.03
TPSA172.83 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500639.76
LogP ≤ 54.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[3-[3-[4-[[[6-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]amino]methyl]phenyl]phenoxy]propylamino]-3-hydroxypropyl]phenol?
The IUPAC name of 4-[(2S)-2-[3-[3-[4-[[[6-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]amino]methyl]phenyl]phenoxy]propylamino]-3-hydroxypropyl]phenol (CID 70846448) is 4-[(2S)-2-[3-[3-[4-[[[6-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]amino]methyl]phenyl]phenoxy]propylamino]-3-hydroxypropyl]phenol.
What is the SMILES notation for 4-[(2S)-2-[3-[3-[4-[[[6-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]amino]methyl]phenyl]phenoxy]propylamino]-3-hydroxypropyl]phenol?
The canonical SMILES for 4-[(2S)-2-[3-[3-[4-[[[6-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]amino]methyl]phenyl]phenoxy]propylamino]-3-hydroxypropyl]phenol is Nc1ncnc2c1nc(NCc1ccc(-c3cccc(OCCCN[C@H](CO)Cc4ccc(O)cc4)c3)cc1)n2[C@H]1CC[C@@H](CO)O1.
What is the InChIKey of 4-[(2S)-2-[3-[3-[4-[[[6-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]amino]methyl]phenyl]phenoxy]propylamino]-3-hydroxypropyl]phenol?
The InChIKey is SPKFXRKHQLHPDE-FKCXQASGSA-N. The full InChI is InChI=1S/C35H41N7O5/c36-33-32-34(40-22-39-33)42(31-14-13-30(21-44)47-31)35(41-32)38-19-24-5-9-25(10-6-24)26-3-1-4-29(18-26)46-16-2-15-37-27(20-43)17-23-7-11-28(45)12-8-23/h1,3-12,18,22,27,30-31,37,43-45H,2,13-17,19-21H2,(H,38,41)(H2,36,39,40)/t27-,30-,31+/m0/s1.
What are the key properties of 4-[(2S)-2-[3-[3-[4-[[[6-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]amino]methyl]phenyl]phenoxy]propylamino]-3-hydroxypropyl]phenol?
4-[(2S)-2-[3-[3-[4-[[[6-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]amino]methyl]phenyl]phenoxy]propylamino]-3-hydroxypropyl]phenol has a molecular weight of 639.76 g/mol, XLogP of 4.03, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[3-[3-[4-[[[6-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]amino]methyl]phenyl]phenoxy]propylamino]-3-hydroxypropyl]phenol is sourced from PubChem (CID 70846448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).