N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-phenoxybutanamide

C33H34N6O6 — CID 44590460

IUPACN-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-phenoxybutanamide
SMILESO=C(CCCOc1ccccc1)NC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(Oc5ccccc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C33H34N6O6/c40-27(12-7-17-43-23-8-3-1-4-9-23)34-19-26-29(41)30(42)33(45-26)39-21-38-28-31(36-20-37-32(28)39)35-18-22-13-15-25(16-14-22)44-24-10-5-2-6-11-24/h1-6,8-11,13-16,20-21,26,29-30,33,41-42H,7,12,17-19H2,(H,34,40)(H,35,36,37)/t26-,29-,30-,33-/m1/s1
InChIKeyHZNLJMMWJXSIKR-FTBITJBVSA-N
MW610.67 g/mol
LogP3.83
Rot. Bonds13

About N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-phenoxybutanamide

N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-phenoxybutanamide (PubChem CID 44590460) has the molecular formula C33H34N6O6 and a molecular weight of 610.67 g/mol. Its IUPAC name is N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-phenoxybutanamide.

Molecular Properties

Compound NameN-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-phenoxybutanamide
PubChem CID44590460
Molecular FormulaC33H34N6O6
Molecular Weight610.67 g/mol
Exact Mass610.25
IUPAC NameN-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-phenoxybutanamide
SMILESO=C(CCCOc1ccccc1)NC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(Oc5ccccc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C33H34N6O6/c40-27(12-7-17-43-23-8-3-1-4-9-23)34-19-26-29(41)30(42)33(45-26)39-21-38-28-31(36-20-37-32(28)39)35-18-22-13-15-25(16-14-22)44-24-10-5-2-6-11-24/h1-6,8-11,13-16,20-21,26,29-30,33,41-42H,7,12,17-19H2,(H,34,40)(H,35,36,37)/t26-,29-,30-,33-/m1/s1
InChIKeyHZNLJMMWJXSIKR-FTBITJBVSA-N
XLogP3.83
TPSA152.88 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.67
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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 N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-phenoxybutanamide?
The IUPAC name of N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-phenoxybutanamide (CID 44590460) is N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-phenoxybutanamide.
What is the SMILES notation for N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-phenoxybutanamide?
The canonical SMILES for N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-phenoxybutanamide is O=C(CCCOc1ccccc1)NC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(Oc5ccccc5)cc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-phenoxybutanamide?
The InChIKey is HZNLJMMWJXSIKR-FTBITJBVSA-N. The full InChI is InChI=1S/C33H34N6O6/c40-27(12-7-17-43-23-8-3-1-4-9-23)34-19-26-29(41)30(42)33(45-26)39-21-38-28-31(36-20-37-32(28)39)35-18-22-13-15-25(16-14-22)44-24-10-5-2-6-11-24/h1-6,8-11,13-16,20-21,26,29-30,33,41-42H,7,12,17-19H2,(H,34,40)(H,35,36,37)/t26-,29-,30-,33-/m1/s1.
What are the key properties of N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-phenoxybutanamide?
N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-phenoxybutanamide has a molecular weight of 610.67 g/mol, XLogP of 3.83, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-phenoxybutanamide is sourced from PubChem (CID 44590460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).