2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2,3-dimethylbutanoate

C14H21N5O4 — CID 135992007

IUPAC2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2,3-dimethylbutanoate
SMILESCC(C)[C@H](C)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C14H21N5O4/c1-8(2)9(3)13(21)23-5-4-22-7-19-6-16-10-11(19)17-14(15)18-12(10)20/h6,8-9H,4-5,7H2,1-3H3,(H3,15,17,18,20)/t9-/m0/s1
InChIKeyZIJVZOJFSZFKFP-VIFPVBQESA-N
MW323.35 g/mol
LogP0.51
Rot. Bonds7

About 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2,3-dimethylbutanoate

2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2,3-dimethylbutanoate (PubChem CID 135992007) has the molecular formula C14H21N5O4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2,3-dimethylbutanoate.

Molecular Properties

Compound Name2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2,3-dimethylbutanoate
PubChem CID135992007
Molecular FormulaC14H21N5O4
Molecular Weight323.35 g/mol
Exact Mass323.16
IUPAC Name2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2,3-dimethylbutanoate
SMILESCC(C)[C@H](C)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C14H21N5O4/c1-8(2)9(3)13(21)23-5-4-22-7-19-6-16-10-11(19)17-14(15)18-12(10)20/h6,8-9H,4-5,7H2,1-3H3,(H3,15,17,18,20)/t9-/m0/s1
InChIKeyZIJVZOJFSZFKFP-VIFPVBQESA-N
XLogP0.51
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tris(2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate);dihydrochloride
CID 173044394
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoate
CID 135912074
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate
CID 135434076
2-amino-9-[2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxymethoxy]ethoxymethyl]-1H-purin-6-one
CID 138393908
2-amino-9-[2-(2-aminoethoxy)ethoxymethyl]-1H-purin-6-one
CID 135465380
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl hexanoate
CID 135465921
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl tridecanoate
CID 135937374
2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;butanedioic acid
CID 135753375
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-N-methylphosphonamidic acid
CID 135992380
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethylphosphonic acid
CID 135787101
2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;prop-2-enoate
CID 135763277
tetralithium;2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;dioxido-oxo-(phosphonatomethyl)-λ5-phosphane
CID 173301328

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2,3-dimethylbutanoate?
The IUPAC name of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2,3-dimethylbutanoate (CID 135992007) is 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2,3-dimethylbutanoate.
What is the SMILES notation for 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2,3-dimethylbutanoate?
The canonical SMILES for 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2,3-dimethylbutanoate is CC(C)[C@H](C)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2,3-dimethylbutanoate?
The InChIKey is ZIJVZOJFSZFKFP-VIFPVBQESA-N. The full InChI is InChI=1S/C14H21N5O4/c1-8(2)9(3)13(21)23-5-4-22-7-19-6-16-10-11(19)17-14(15)18-12(10)20/h6,8-9H,4-5,7H2,1-3H3,(H3,15,17,18,20)/t9-/m0/s1.
What are the key properties of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2,3-dimethylbutanoate?
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2,3-dimethylbutanoate has a molecular weight of 323.35 g/mol, XLogP of 0.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2,3-dimethylbutanoate is sourced from PubChem (CID 135992007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).