[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 1-aminocyclodecane-1-carboxylate

C20H32N6O5 — CID 139679509

IUPAC[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 1-aminocyclodecane-1-carboxylate
SMILESNc1nc2c(ncn2COC(CO)COC(=O)C2(N)CCCCCCCCC2)c(=O)[nH]1
InChIInChI=1S/C20H32N6O5/c21-19-24-16-15(17(28)25-19)23-12-26(16)13-31-14(10-27)11-30-18(29)20(22)8-6-4-2-1-3-5-7-9-20/h12,14,27H,1-11,13,22H2,(H3,21,24,25,28)
InChIKeyXILGLQMYKZDGLE-UHFFFAOYSA-N
MW436.51 g/mol
LogP0.80
Rot. Bonds7

About [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 1-aminocyclodecane-1-carboxylate

[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 1-aminocyclodecane-1-carboxylate (PubChem CID 139679509) has the molecular formula C20H32N6O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 1-aminocyclodecane-1-carboxylate.

Molecular Properties

Compound Name[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 1-aminocyclodecane-1-carboxylate
PubChem CID139679509
Molecular FormulaC20H32N6O5
Molecular Weight436.51 g/mol
Exact Mass436.24
IUPAC Name[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 1-aminocyclodecane-1-carboxylate
SMILESNc1nc2c(ncn2COC(CO)COC(=O)C2(N)CCCCCCCCC2)c(=O)[nH]1
InChIInChI=1S/C20H32N6O5/c21-19-24-16-15(17(28)25-19)23-12-26(16)13-31-14(10-27)11-30-18(29)20(22)8-6-4-2-1-3-5-7-9-20/h12,14,27H,1-11,13,22H2,(H3,21,24,25,28)
InChIKeyXILGLQMYKZDGLE-UHFFFAOYSA-N
XLogP0.80
TPSA171.37 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 1-aminocyclodecane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 1-aminocyclobutane-1-carboxylate
CID 139679517
2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
CID 135398740
[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2R)-2-amino-3-methylbutanoate
CID 135543634
2-amino-9-[[1-(4-chlorophenoxy)-3-hydroxypropan-2-yl]oxymethyl]-1H-purin-6-one
CID 135745173
[3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] (2S)-2-amino-3-methylbutanoate
CID 135465377
[3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-3-methylbutanoate
CID 163202802
2-amino-9-(1-hydroxyhexan-2-yloxymethyl)-1H-purin-6-one
CID 135749844
2-amino-9-[(1-hydroxy-4-phosphonatobutan-2-yl)oxymethyl]-1H-purin-6-one;hydron
CID 173361717
2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one;2-amino-9-[4-hydroxy-2-(hydroxymethyl)butyl]-1H-purin-6-one
CID 135542231
[3-(2-amino-2-ethylbutanoyl)oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-2-ethylbutanoate
CID 135704742
9-(1,3-dihydroxypropan-2-yloxymethyl)-2-methyl-1H-purin-6-one;[3-hydroxy-2-[(2-methyl-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-3-methylbutanoate
CID 158366910
2-amino-9-[[(2R)-4-diethoxyphosphoryl-1-hydroxybutan-2-yl]oxymethyl]-1H-purin-6-one
CID 135531228

Frequently Asked Questions

What is the IUPAC name of [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 1-aminocyclodecane-1-carboxylate?
The IUPAC name of [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 1-aminocyclodecane-1-carboxylate (CID 139679509) is [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 1-aminocyclodecane-1-carboxylate.
What is the SMILES notation for [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 1-aminocyclodecane-1-carboxylate?
The canonical SMILES for [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 1-aminocyclodecane-1-carboxylate is Nc1nc2c(ncn2COC(CO)COC(=O)C2(N)CCCCCCCCC2)c(=O)[nH]1.
What is the InChIKey of [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 1-aminocyclodecane-1-carboxylate?
The InChIKey is XILGLQMYKZDGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O5/c21-19-24-16-15(17(28)25-19)23-12-26(16)13-31-14(10-27)11-30-18(29)20(22)8-6-4-2-1-3-5-7-9-20/h12,14,27H,1-11,13,22H2,(H3,21,24,25,28).
What are the key properties of [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 1-aminocyclodecane-1-carboxylate?
[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 1-aminocyclodecane-1-carboxylate has a molecular weight of 436.51 g/mol, XLogP of 0.80, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 1-aminocyclodecane-1-carboxylate is sourced from PubChem (CID 139679509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).