1-[3-[5-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]-methylamino]-2-phenylphenoxy]propyl]piperidine-4-carboxamide

C32H40N8O6 — CID 67541638

IUPAC1-[3-[5-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]-methylamino]-2-phenylphenoxy]propyl]piperidine-4-carboxamide
SMILESCN(c1ccc(-c2ccccc2)c(OCCCN2CCC(C(N)=O)CC2)c1)c1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C32H40N8O6/c1-38(32-37-25-28(33)35-18-36-30(25)40(32)31-27(43)26(42)24(17-41)46-31)21-8-9-22(19-6-3-2-4-7-19)23(16-21)45-15-5-12-39-13-10-20(11-14-39)29(34)44/h2-4,6-9,16,18,20,24,26-27,31,41-43H,5,10-15,17H2,1H3,(H2,34,44)(H2,33,35,36)/t24-,26-,27-,31-/m1/s1
InChIKeyLFLKXPXBQYTFLJ-YUGARCTCSA-N
MW632.72 g/mol
LogP1.42
Rot. Bonds11

About 1-[3-[5-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]-methylamino]-2-phenylphenoxy]propyl]piperidine-4-carboxamide

1-[3-[5-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]-methylamino]-2-phenylphenoxy]propyl]piperidine-4-carboxamide (PubChem CID 67541638) has the molecular formula C32H40N8O6 and a molecular weight of 632.72 g/mol. Its IUPAC name is 1-[3-[5-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]-methylamino]-2-phenylphenoxy]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-[5-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]-methylamino]-2-phenylphenoxy]propyl]piperidine-4-carboxamide
PubChem CID67541638
Molecular FormulaC32H40N8O6
Molecular Weight632.72 g/mol
Exact Mass632.31
IUPAC Name1-[3-[5-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]-methylamino]-2-phenylphenoxy]propyl]piperidine-4-carboxamide
SMILESCN(c1ccc(-c2ccccc2)c(OCCCN2CCC(C(N)=O)CC2)c1)c1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C32H40N8O6/c1-38(32-37-25-28(33)35-18-36-30(25)40(32)31-27(43)26(42)24(17-41)46-31)21-8-9-22(19-6-3-2-4-7-19)23(16-21)45-15-5-12-39-13-10-20(11-14-39)29(34)44/h2-4,6-9,16,18,20,24,26-27,31,41-43H,5,10-15,17H2,1H3,(H2,34,44)(H2,33,35,36)/t24-,26-,27-,31-/m1/s1
InChIKeyLFLKXPXBQYTFLJ-YUGARCTCSA-N
XLogP1.42
TPSA198.34 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.72
LogP ≤ 51.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-[3-[5-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]-methylamino]-2-phenylphenoxy]propyl]piperidine-4-carboxamide with MolForge

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Related Compounds

methyl 2-[2-[4-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]-methylamino]phenyl]phenoxy]acetate
CID 67457802
ethyl 4-[5-[[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]amino]methyl]-2-phenylphenoxy]butanoate
CID 59460388
(2R,5R)-2-[6-amino-8-[[3-[3-(ethylamino)propoxy]-4-phenylphenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67456224
(2R,3R,4S,5R)-2-[6-amino-8-[[4-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59460484
(2R,3R,4S,5R)-2-[8-(dimethylamino)-6-phenylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10937570
(2R,3R,4S,5R)-2-[6-amino-8-[(4-phenyl-3-propan-2-yloxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59460356
5-[[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]amino]methyl]-N-[2-(dimethylamino)ethyl]-2-phenylbenzamide
CID 59460387
(2R,3R,4S,5R)-2-(6-amino-8-phenylmethoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14702123
1-[3-[[2-[[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]-1-benzothiophen-7-yl]oxy]propyl]piperidine-4-carboxamide
CID 11989150
(2R,3S,4S,5S)-2-(6-amino-8-piperidin-1-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 40527691
methyl 6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-8-carboxylate
CID 70580539
(2R,5R)-2-(6-amino-8-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57098518

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]-methylamino]-2-phenylphenoxy]propyl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-[5-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]-methylamino]-2-phenylphenoxy]propyl]piperidine-4-carboxamide (CID 67541638) is 1-[3-[5-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]-methylamino]-2-phenylphenoxy]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-[5-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]-methylamino]-2-phenylphenoxy]propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-[5-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]-methylamino]-2-phenylphenoxy]propyl]piperidine-4-carboxamide is CN(c1ccc(-c2ccccc2)c(OCCCN2CCC(C(N)=O)CC2)c1)c1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 1-[3-[5-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]-methylamino]-2-phenylphenoxy]propyl]piperidine-4-carboxamide?
The InChIKey is LFLKXPXBQYTFLJ-YUGARCTCSA-N. The full InChI is InChI=1S/C32H40N8O6/c1-38(32-37-25-28(33)35-18-36-30(25)40(32)31-27(43)26(42)24(17-41)46-31)21-8-9-22(19-6-3-2-4-7-19)23(16-21)45-15-5-12-39-13-10-20(11-14-39)29(34)44/h2-4,6-9,16,18,20,24,26-27,31,41-43H,5,10-15,17H2,1H3,(H2,34,44)(H2,33,35,36)/t24-,26-,27-,31-/m1/s1.
What are the key properties of 1-[3-[5-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]-methylamino]-2-phenylphenoxy]propyl]piperidine-4-carboxamide?
1-[3-[5-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]-methylamino]-2-phenylphenoxy]propyl]piperidine-4-carboxamide has a molecular weight of 632.72 g/mol, XLogP of 1.42, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]-methylamino]-2-phenylphenoxy]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 67541638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).