2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;butanedioic acid

C12H17N5O7 — CID 135753375

IUPAC2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;butanedioic acid
SMILESNc1nc2c(ncn2COCCO)c(=O)[nH]1.O=C(O)CCC(=O)O
InChIInChI=1S/C8H11N5O3.C4H6O4/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14;5-3(6)1-2-4(7)8/h3,14H,1-2,4H2,(H3,9,11,12,15);1-2H2,(H,5,6)(H,7,8)
InChIKeyXGAYWEMHCKLHNB-UHFFFAOYSA-N
MW343.30 g/mol
LogP-1.40
Rot. Bonds7

About 2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;butanedioic acid

2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;butanedioic acid (PubChem CID 135753375) has the molecular formula C12H17N5O7 and a molecular weight of 343.30 g/mol. Its IUPAC name is 2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;butanedioic acid.

Molecular Properties

Compound Name2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;butanedioic acid
PubChem CID135753375
Molecular FormulaC12H17N5O7
Molecular Weight343.30 g/mol
Exact Mass343.11
IUPAC Name2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;butanedioic acid
SMILESNc1nc2c(ncn2COCCO)c(=O)[nH]1.O=C(O)CCC(=O)O
InChIInChI=1S/C8H11N5O3.C4H6O4/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14;5-3(6)1-2-4(7)8/h3,14H,1-2,4H2,(H3,9,11,12,15);1-2H2,(H,5,6)(H,7,8)
InChIKeyXGAYWEMHCKLHNB-UHFFFAOYSA-N
XLogP-1.40
TPSA193.65 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 5-1.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
CID 135536950
CID 135536950
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
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
tris(2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate);dihydrochloride
CID 173044394
2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;5-[[1-[(2-amino-6-oxo-1H-purin-9-yl)methoxymethoxy]-6-methyl-1,5-dioxoheptan-4-yl]amino]-5-oxo-4-(propan-2-ylamino)pentanoic acid;6-methyl-5-oxo-4-(propan-2-ylamino)heptanoic acid
CID 158004657

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;butanedioic acid?
The IUPAC name of 2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;butanedioic acid (CID 135753375) is 2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;butanedioic acid.
What is the SMILES notation for 2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;butanedioic acid?
The canonical SMILES for 2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;butanedioic acid is Nc1nc2c(ncn2COCCO)c(=O)[nH]1.O=C(O)CCC(=O)O.
What is the InChIKey of 2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;butanedioic acid?
The InChIKey is XGAYWEMHCKLHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5O3.C4H6O4/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14;5-3(6)1-2-4(7)8/h3,14H,1-2,4H2,(H3,9,11,12,15);1-2H2,(H,5,6)(H,7,8).
What are the key properties of 2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;butanedioic acid?
2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;butanedioic acid has a molecular weight of 343.30 g/mol, XLogP of -1.40, 7 rotatable bonds, 5 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;butanedioic acid is sourced from PubChem (CID 135753375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).