[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2R)-2-amino-3-methylbutanoate

C14H22N6O5 — CID 135543634

IUPAC[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2R)-2-amino-3-methylbutanoate
SMILESCC(C)[C@@H](N)C(=O)OC[C@H](CO)OCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8-,9+/m0/s1
InChIKeyWPVFJKSGQUFQAP-DTWKUNHWSA-N
MW354.37 g/mol
LogP-1.44
Rot. Bonds8

About [(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2R)-2-amino-3-methylbutanoate

[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2R)-2-amino-3-methylbutanoate (PubChem CID 135543634) has the molecular formula C14H22N6O5 and a molecular weight of 354.37 g/mol. Its IUPAC name is [(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2R)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2R)-2-amino-3-methylbutanoate
PubChem CID135543634
Molecular FormulaC14H22N6O5
Molecular Weight354.37 g/mol
Exact Mass354.17
IUPAC Name[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2R)-2-amino-3-methylbutanoate
SMILESCC(C)[C@@H](N)C(=O)OC[C@H](CO)OCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8-,9+/m0/s1
InChIKeyWPVFJKSGQUFQAP-DTWKUNHWSA-N
XLogP-1.44
TPSA171.37 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 5-1.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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Launch Full Analysis

Related Compounds

[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
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-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
CID 135398740
[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-chloropropyl] (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate
CID 169433321
[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 1-aminocyclobutane-1-carboxylate
CID 139679517
[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 1-aminocyclodecane-1-carboxylate
CID 139679509
tris(2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate);dihydrochloride
CID 173044394
2-amino-9-(1-hydroxyhexan-2-yloxymethyl)-1H-purin-6-one
CID 135749844
2-amino-9-[[1-(4-chlorophenoxy)-3-hydroxypropan-2-yl]oxymethyl]-1H-purin-6-one
CID 135745173
[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl] 2-amino-3-methylbutanoate
CID 137151310
[3-(2-amino-2-ethylbutanoyl)oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-2-ethylbutanoate
CID 135704742

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2R)-2-amino-3-methylbutanoate?
The IUPAC name of [(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2R)-2-amino-3-methylbutanoate (CID 135543634) is [(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2R)-2-amino-3-methylbutanoate.
What is the SMILES notation for [(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2R)-2-amino-3-methylbutanoate?
The canonical SMILES for [(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2R)-2-amino-3-methylbutanoate is CC(C)[C@@H](N)C(=O)OC[C@H](CO)OCn1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of [(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2R)-2-amino-3-methylbutanoate?
The InChIKey is WPVFJKSGQUFQAP-DTWKUNHWSA-N. The full InChI is InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8-,9+/m0/s1.
What are the key properties of [(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2R)-2-amino-3-methylbutanoate?
[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2R)-2-amino-3-methylbutanoate has a molecular weight of 354.37 g/mol, XLogP of -1.44, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2R)-2-amino-3-methylbutanoate is sourced from PubChem (CID 135543634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).