1,3-bis[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethyl]urea

C35H42N12O7 — CID 58596740

IUPAC1,3-bis[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethyl]urea
SMILESNc1nc(OCc2ccc(COCCOCCNC(=O)NCCOCCOCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)cc2)c2[nH]cnc2n1
InChIInChI=1S/C35H42N12O7/c36-33-44-29-27(40-21-42-29)31(46-33)53-19-25-5-1-23(2-6-25)17-51-15-13-49-11-9-38-35(48)39-10-12-50-14-16-52-18-24-3-7-26(8-4-24)20-54-32-28-30(43-22-41-28)45-34(37)47-32/h1-8,21-22H,9-20H2,(H2,38,39,48)(H3,36,40,42,44,46)(H3,37,41,43,45,47)
InChIKeyQYBCIYKUJHMKOR-UHFFFAOYSA-N
MW742.80 g/mol
LogP2.41
Rot. Bonds22

About 1,3-bis[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethyl]urea

1,3-bis[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethyl]urea (PubChem CID 58596740) has the molecular formula C35H42N12O7 and a molecular weight of 742.80 g/mol. Its IUPAC name is 1,3-bis[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethyl]urea.

Molecular Properties

Compound Name1,3-bis[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethyl]urea
PubChem CID58596740
Molecular FormulaC35H42N12O7
Molecular Weight742.80 g/mol
Exact Mass742.33
IUPAC Name1,3-bis[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethyl]urea
SMILESNc1nc(OCc2ccc(COCCOCCNC(=O)NCCOCCOCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)cc2)c2[nH]cnc2n1
InChIInChI=1S/C35H42N12O7/c36-33-44-29-27(40-21-42-29)31(46-33)53-19-25-5-1-23(2-6-25)17-51-15-13-49-11-9-38-35(48)39-10-12-50-14-16-52-18-24-3-7-26(8-4-24)20-54-32-28-30(43-22-41-28)45-34(37)47-32/h1-8,21-22H,9-20H2,(H2,38,39,48)(H3,36,40,42,44,46)(H3,37,41,43,45,47)
InChIKeyQYBCIYKUJHMKOR-UHFFFAOYSA-N
XLogP2.41
TPSA257.47 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.80
LogP ≤ 52.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

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 1,3-bis[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethyl]urea?
The IUPAC name of 1,3-bis[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethyl]urea (CID 58596740) is 1,3-bis[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethyl]urea.
What is the SMILES notation for 1,3-bis[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethyl]urea?
The canonical SMILES for 1,3-bis[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethyl]urea is Nc1nc(OCc2ccc(COCCOCCNC(=O)NCCOCCOCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)cc2)c2[nH]cnc2n1.
What is the InChIKey of 1,3-bis[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethyl]urea?
The InChIKey is QYBCIYKUJHMKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N12O7/c36-33-44-29-27(40-21-42-29)31(46-33)53-19-25-5-1-23(2-6-25)17-51-15-13-49-11-9-38-35(48)39-10-12-50-14-16-52-18-24-3-7-26(8-4-24)20-54-32-28-30(43-22-41-28)45-34(37)47-32/h1-8,21-22H,9-20H2,(H2,38,39,48)(H3,36,40,42,44,46)(H3,37,41,43,45,47).
What are the key properties of 1,3-bis[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethyl]urea?
1,3-bis[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethyl]urea has a molecular weight of 742.80 g/mol, XLogP of 2.41, 22 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethyl]urea is sourced from PubChem (CID 58596740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).