2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;prop-2-enoate

C11H14N5O5- — CID 135763277

IUPAC2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;prop-2-enoate
SMILESC=CC(=O)[O-].Nc1nc2c(ncn2COCCO)c(=O)[nH]1
InChIInChI=1S/C8H11N5O3.C3H4O2/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14;1-2-3(4)5/h3,14H,1-2,4H2,(H3,9,11,12,15);2H,1H2,(H,4,5)/p-1
InChIKeyDZFCLXGXKOFOHV-UHFFFAOYSA-M
MW296.26 g/mol
LogP-2.41
Rot. Bonds5

About 2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;prop-2-enoate

2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;prop-2-enoate (PubChem CID 135763277) has the molecular formula C11H14N5O5- and a molecular weight of 296.26 g/mol. Its IUPAC name is 2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;prop-2-enoate.

Molecular Properties

Compound Name2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;prop-2-enoate
PubChem CID135763277
Molecular FormulaC11H14N5O5-
Molecular Weight296.26 g/mol
Exact Mass296.10
IUPAC Name2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;prop-2-enoate
SMILESC=CC(=O)[O-].Nc1nc2c(ncn2COCCO)c(=O)[nH]1
InChIInChI=1S/C8H11N5O3.C3H4O2/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14;1-2-3(4)5/h3,14H,1-2,4H2,(H3,9,11,12,15);2H,1H2,(H,4,5)/p-1
InChIKeyDZFCLXGXKOFOHV-UHFFFAOYSA-M
XLogP-2.41
TPSA159.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.26
LogP ≤ 5-2.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;butanedioic acid
CID 135753375
tetralithium;2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;dioxido-oxo-(phosphonatomethyl)-λ5-phosphane
CID 173301328
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]ethylphosphonic acid
CID 135787101
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2,3-dimethylbutanoate
CID 135992007
2-chloro-9-(2-hydroxyethoxymethyl)-1H-purin-6-one
CID 135675129
CID 135536950
CID 135536950
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 hexanoate
CID 135465921
2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
CID 135398740
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-N-methylphosphonamidic acid
CID 135992380

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;prop-2-enoate?
The IUPAC name of 2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;prop-2-enoate (CID 135763277) is 2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;prop-2-enoate.
What is the SMILES notation for 2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;prop-2-enoate?
The canonical SMILES for 2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;prop-2-enoate is C=CC(=O)[O-].Nc1nc2c(ncn2COCCO)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;prop-2-enoate?
The InChIKey is DZFCLXGXKOFOHV-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H11N5O3.C3H4O2/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14;1-2-3(4)5/h3,14H,1-2,4H2,(H3,9,11,12,15);2H,1H2,(H,4,5)/p-1.
What are the key properties of 2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;prop-2-enoate?
2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;prop-2-enoate has a molecular weight of 296.26 g/mol, XLogP of -2.41, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;prop-2-enoate is sourced from PubChem (CID 135763277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).