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

C26H28N6O7 — CID 67457802

IUPACmethyl 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
SMILESCOC(=O)COc1ccccc1-c1ccc(N(C)c2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C26H28N6O7/c1-31(15-9-7-14(8-10-15)16-5-3-4-6-17(16)38-12-19(34)37-2)26-30-20-23(27)28-13-29-24(20)32(26)25-22(36)21(35)18(11-33)39-25/h3-10,13,18,21-22,25,33,35-36H,11-12H2,1-2H3,(H2,27,28,29)/t18-,21-,22-,25-/m1/s1
InChIKeyPRADZNVOAKWXJS-PXOHRUDZSA-N
MW536.55 g/mol
LogP1.01
Rot. Bonds8

About 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

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 (PubChem CID 67457802) has the molecular formula C26H28N6O7 and a molecular weight of 536.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID67457802
Molecular FormulaC26H28N6O7
Molecular Weight536.55 g/mol
Exact Mass536.20
IUPAC Namemethyl 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
SMILESCOC(=O)COc1ccccc1-c1ccc(N(C)c2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C26H28N6O7/c1-31(15-9-7-14(8-10-15)16-5-3-4-6-17(16)38-12-19(34)37-2)26-30-20-23(27)28-13-29-24(20)32(26)25-22(36)21(35)18(11-33)39-25/h3-10,13,18,21-22,25,33,35-36H,11-12H2,1-2H3,(H2,27,28,29)/t18-,21-,22-,25-/m1/s1
InChIKeyPRADZNVOAKWXJS-PXOHRUDZSA-N
XLogP1.01
TPSA178.31 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.55
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Related Compounds

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
methyl 6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-8-carboxylate
CID 70580539
2-[6-amino-8-[2-[1-(2-bromophenoxy)propan-2-ylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 3933594
(2R,3R,4S,5R)-2-(6-amino-8-phenylmethoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14702123
(2R,5R)-2-(6-amino-8-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57098518
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
(2S,3S,4R,5S)-2-(6-amino-8-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 43811134
(2R,3R,4S,5R)-2-[6-amino-8-[(4-methylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 118737955
(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-(ethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10403118
N-[(2R,3R,4S,5R)-2-(6-amino-8-methoxypurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]benzamide
CID 10408674

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)COc1ccccc1-c1ccc(N(C)c2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1.
What is the InChIKey of 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?
The InChIKey is PRADZNVOAKWXJS-PXOHRUDZSA-N. The full InChI is InChI=1S/C26H28N6O7/c1-31(15-9-7-14(8-10-15)16-5-3-4-6-17(16)38-12-19(34)37-2)26-30-20-23(27)28-13-29-24(20)32(26)25-22(36)21(35)18(11-33)39-25/h3-10,13,18,21-22,25,33,35-36H,11-12H2,1-2H3,(H2,27,28,29)/t18-,21-,22-,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 536.55 g/mol, XLogP of 1.01, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67457802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).