[5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methyl 3-methylbutanoate

C17H26N6O3 — CID 166530844

IUPAC[5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methyl 3-methylbutanoate
SMILESCNc1nc(N)nc2c1ncn2C1OC(COC(=O)CC(C)C)CC1C
InChIInChI=1S/C17H26N6O3/c1-9(2)5-12(24)25-7-11-6-10(3)16(26-11)23-8-20-13-14(19-4)21-17(18)22-15(13)23/h8-11,16H,5-7H2,1-4H3,(H3,18,19,21,22)
InChIKeyKVVOYXDKSSRPAW-UHFFFAOYSA-N
MW362.43 g/mol
LogP1.96
Rot. Bonds6

About [5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methyl 3-methylbutanoate

[5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methyl 3-methylbutanoate (PubChem CID 166530844) has the molecular formula C17H26N6O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is [5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methyl 3-methylbutanoate.

Molecular Properties

Compound Name[5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methyl 3-methylbutanoate
PubChem CID166530844
Molecular FormulaC17H26N6O3
Molecular Weight362.43 g/mol
Exact Mass362.21
IUPAC Name[5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methyl 3-methylbutanoate
SMILESCNc1nc(N)nc2c1ncn2C1OC(COC(=O)CC(C)C)CC1C
InChIInChI=1S/C17H26N6O3/c1-9(2)5-12(24)25-7-11-6-10(3)16(26-11)23-8-20-13-14(19-4)21-17(18)22-15(13)23/h8-11,16H,5-7H2,1-4H3,(H3,18,19,21,22)
InChIKeyKVVOYXDKSSRPAW-UHFFFAOYSA-N
XLogP1.96
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methyl propanoate
CID 167258822
propan-2-yl 2-[2-[[5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy]hydrazinyl]acetate
CID 170602311
[(2S,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methanol;ethane
CID 145444491
9-[(2R,3S,5R)-5-ethyl-3-methyloxolan-2-yl]-6-N-methylpurine-2,6-diamine
CID 145444543
[(4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium
CID 138492411
[5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy-[(1-methoxy-1-oxopropan-2-yl)amino]-oxophosphanium
CID 163634571
[5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methanol;oxan-2-ol
CID 156898267
[(2R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate
CID 173469042
[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-2-(propanoyloxymethyl)oxolan-3-yl] 3-methylbutanoate
CID 166531568
[(2S,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-3-(4-methyl-2-oxopentyl)oxolan-2-yl]methyl acetate
CID 170059111
2-[5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]ethoxy-hydroxy-oxophosphanium
CID 123836908
methyl (2R)-2-[[[(2S,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-ethynyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
CID 166711698

Frequently Asked Questions

What is the IUPAC name of [5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methyl 3-methylbutanoate?
The IUPAC name of [5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methyl 3-methylbutanoate (CID 166530844) is [5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methyl 3-methylbutanoate.
What is the SMILES notation for [5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methyl 3-methylbutanoate?
The canonical SMILES for [5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methyl 3-methylbutanoate is CNc1nc(N)nc2c1ncn2C1OC(COC(=O)CC(C)C)CC1C.
What is the InChIKey of [5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methyl 3-methylbutanoate?
The InChIKey is KVVOYXDKSSRPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O3/c1-9(2)5-12(24)25-7-11-6-10(3)16(26-11)23-8-20-13-14(19-4)21-17(18)22-15(13)23/h8-11,16H,5-7H2,1-4H3,(H3,18,19,21,22).
What are the key properties of [5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methyl 3-methylbutanoate?
[5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methyl 3-methylbutanoate has a molecular weight of 362.43 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methyl 3-methylbutanoate is sourced from PubChem (CID 166530844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).