(2R,3R)-2-[6-[1-(4-methoxyphenyl)ethyl-methylamino]purin-9-yl]butane-1,3-diol

C19H25N5O3 — CID 167879568

IUPAC(2R,3R)-2-[6-[1-(4-methoxyphenyl)ethyl-methylamino]purin-9-yl]butane-1,3-diol
SMILESCOc1ccc(C(C)N(C)c2ncnc3c2ncn3[C@H](CO)[C@@H](C)O)cc1
InChIInChI=1S/C19H25N5O3/c1-12(14-5-7-15(27-4)8-6-14)23(3)18-17-19(21-10-20-18)24(11-22-17)16(9-25)13(2)26/h5-8,10-13,16,25-26H,9H2,1-4H3/t12?,13-,16-/m1/s1
InChIKeyVINJESVTVFBRLY-LLQOJDTPSA-N
MW371.44 g/mol
LogP1.95
Rot. Bonds7

About (2R,3R)-2-[6-[1-(4-methoxyphenyl)ethyl-methylamino]purin-9-yl]butane-1,3-diol

(2R,3R)-2-[6-[1-(4-methoxyphenyl)ethyl-methylamino]purin-9-yl]butane-1,3-diol (PubChem CID 167879568) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is (2R,3R)-2-[6-[1-(4-methoxyphenyl)ethyl-methylamino]purin-9-yl]butane-1,3-diol.

Molecular Properties

Compound Name(2R,3R)-2-[6-[1-(4-methoxyphenyl)ethyl-methylamino]purin-9-yl]butane-1,3-diol
PubChem CID167879568
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Name(2R,3R)-2-[6-[1-(4-methoxyphenyl)ethyl-methylamino]purin-9-yl]butane-1,3-diol
SMILESCOc1ccc(C(C)N(C)c2ncnc3c2ncn3[C@H](CO)[C@@H](C)O)cc1
InChIInChI=1S/C19H25N5O3/c1-12(14-5-7-15(27-4)8-6-14)23(3)18-17-19(21-10-20-18)24(11-22-17)16(9-25)13(2)26/h5-8,10-13,16,25-26H,9H2,1-4H3/t12?,13-,16-/m1/s1
InChIKeyVINJESVTVFBRLY-LLQOJDTPSA-N
XLogP1.95
TPSA96.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[6-[1-(2,5-difluorophenyl)ethyl-methylamino]purin-9-yl]propane-1,3-diol
CID 167758105
3-(4-methoxyphenyl)heptane-2,4-diol
CID 21414884
3-(6-aminopurin-9-yl)-4-(4-methylphenyl)butan-2-ol
CID 21460331
1-(4-methoxyphenyl)(213C)ethane-1,2-diol
CID 101170566
9-(1-ethoxyethyl)-N,N-dimethylpurin-6-amine
CID 86016896
2-[dimethylamino-(4-methoxyphenyl)methyl]-3-methylbutan-1-ol
CID 116913421
1-amino-3-[6-[[(2R)-1-(7-methoxynaphthalen-1-yl)oxypentan-2-yl]-methylamino]purin-9-yl]propan-1-ol
CID 166684251
2-[6-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]purin-9-yl]propane-1,3-diol
CID 146137169
(2S)-2-amino-N-[(1S,2R,3S)-3-[6-(dimethylamino)purin-9-yl]-2-hydroxycyclohexyl]-N-(4-methoxyphenyl)propanamide
CID 90673299
1-(4-methoxyphenyl)-N-methyl-N-(trimethylsilylmethyl)ethanamine
CID 15113037
1-(4-methoxyphenyl)-3-propan-2-yloxypropan-1-ol
CID 115001584
2-(4-methoxyphenyl)-2-[methyl(2-propan-2-yloxyethyl)amino]ethanol
CID 111122510

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[6-[1-(4-methoxyphenyl)ethyl-methylamino]purin-9-yl]butane-1,3-diol?
The IUPAC name of (2R,3R)-2-[6-[1-(4-methoxyphenyl)ethyl-methylamino]purin-9-yl]butane-1,3-diol (CID 167879568) is (2R,3R)-2-[6-[1-(4-methoxyphenyl)ethyl-methylamino]purin-9-yl]butane-1,3-diol.
What is the SMILES notation for (2R,3R)-2-[6-[1-(4-methoxyphenyl)ethyl-methylamino]purin-9-yl]butane-1,3-diol?
The canonical SMILES for (2R,3R)-2-[6-[1-(4-methoxyphenyl)ethyl-methylamino]purin-9-yl]butane-1,3-diol is COc1ccc(C(C)N(C)c2ncnc3c2ncn3[C@H](CO)[C@@H](C)O)cc1.
What is the InChIKey of (2R,3R)-2-[6-[1-(4-methoxyphenyl)ethyl-methylamino]purin-9-yl]butane-1,3-diol?
The InChIKey is VINJESVTVFBRLY-LLQOJDTPSA-N. The full InChI is InChI=1S/C19H25N5O3/c1-12(14-5-7-15(27-4)8-6-14)23(3)18-17-19(21-10-20-18)24(11-22-17)16(9-25)13(2)26/h5-8,10-13,16,25-26H,9H2,1-4H3/t12?,13-,16-/m1/s1.
What are the key properties of (2R,3R)-2-[6-[1-(4-methoxyphenyl)ethyl-methylamino]purin-9-yl]butane-1,3-diol?
(2R,3R)-2-[6-[1-(4-methoxyphenyl)ethyl-methylamino]purin-9-yl]butane-1,3-diol has a molecular weight of 371.44 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[6-[1-(4-methoxyphenyl)ethyl-methylamino]purin-9-yl]butane-1,3-diol is sourced from PubChem (CID 167879568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).