2,8-diamino-9-[(1-ethoxy-3-hydroxypropan-2-yl)oxymethyl]-1H-purin-6-one

C11H18N6O4 — CID 135776383

IUPAC2,8-diamino-9-[(1-ethoxy-3-hydroxypropan-2-yl)oxymethyl]-1H-purin-6-one
SMILESCCOCC(CO)OCn1c(N)nc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C11H18N6O4/c1-2-20-4-6(3-18)21-5-17-8-7(14-11(17)13)9(19)16-10(12)15-8/h6,18H,2-5H2,1H3,(H2,13,14)(H3,12,15,16,19)
InChIKeyNMFRCWKKFLSYMN-UHFFFAOYSA-N
MW298.30 g/mol
LogP-1.34
Rot. Bonds7

About 2,8-diamino-9-[(1-ethoxy-3-hydroxypropan-2-yl)oxymethyl]-1H-purin-6-one

2,8-diamino-9-[(1-ethoxy-3-hydroxypropan-2-yl)oxymethyl]-1H-purin-6-one (PubChem CID 135776383) has the molecular formula C11H18N6O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 2,8-diamino-9-[(1-ethoxy-3-hydroxypropan-2-yl)oxymethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2,8-diamino-9-[(1-ethoxy-3-hydroxypropan-2-yl)oxymethyl]-1H-purin-6-one
PubChem CID135776383
Molecular FormulaC11H18N6O4
Molecular Weight298.30 g/mol
Exact Mass298.14
IUPAC Name2,8-diamino-9-[(1-ethoxy-3-hydroxypropan-2-yl)oxymethyl]-1H-purin-6-one
SMILESCCOCC(CO)OCn1c(N)nc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C11H18N6O4/c1-2-20-4-6(3-18)21-5-17-8-7(14-11(17)13)9(19)16-10(12)15-8/h6,18H,2-5H2,1H3,(H2,13,14)(H3,12,15,16,19)
InChIKeyNMFRCWKKFLSYMN-UHFFFAOYSA-N
XLogP-1.34
TPSA154.30 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 5-1.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

2-amino-8-bromo-9-[[1-hydroxy-3-(4-methylphenoxy)propan-2-yl]oxymethyl]-1H-purin-6-one
CID 135776373
2-amino-9-(1-hydroxyhexan-2-yloxymethyl)-1H-purin-6-one
CID 135749844
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-[[(2R)-4-diethoxyphosphoryl-1-hydroxybutan-2-yl]oxymethyl]-1H-purin-6-one
CID 135531228
2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-8-(111C)methoxy-1H-purin-6-one
CID 177418333
2-amino-9-[[1-(4-chlorophenoxy)-3-hydroxypropan-2-yl]oxymethyl]-1H-purin-6-one
CID 135745173
2-[(2S)-1-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxyethylphosphonic acid
CID 155523276
[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropoxy]-(2-octadecoxyethoxycarbonyl)phosphinic acid
CID 135545962
[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
2-amino-7-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
CID 135429910

Frequently Asked Questions

What is the IUPAC name of 2,8-diamino-9-[(1-ethoxy-3-hydroxypropan-2-yl)oxymethyl]-1H-purin-6-one?
The IUPAC name of 2,8-diamino-9-[(1-ethoxy-3-hydroxypropan-2-yl)oxymethyl]-1H-purin-6-one (CID 135776383) is 2,8-diamino-9-[(1-ethoxy-3-hydroxypropan-2-yl)oxymethyl]-1H-purin-6-one.
What is the SMILES notation for 2,8-diamino-9-[(1-ethoxy-3-hydroxypropan-2-yl)oxymethyl]-1H-purin-6-one?
The canonical SMILES for 2,8-diamino-9-[(1-ethoxy-3-hydroxypropan-2-yl)oxymethyl]-1H-purin-6-one is CCOCC(CO)OCn1c(N)nc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2,8-diamino-9-[(1-ethoxy-3-hydroxypropan-2-yl)oxymethyl]-1H-purin-6-one?
The InChIKey is NMFRCWKKFLSYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6O4/c1-2-20-4-6(3-18)21-5-17-8-7(14-11(17)13)9(19)16-10(12)15-8/h6,18H,2-5H2,1H3,(H2,13,14)(H3,12,15,16,19).
What are the key properties of 2,8-diamino-9-[(1-ethoxy-3-hydroxypropan-2-yl)oxymethyl]-1H-purin-6-one?
2,8-diamino-9-[(1-ethoxy-3-hydroxypropan-2-yl)oxymethyl]-1H-purin-6-one has a molecular weight of 298.30 g/mol, XLogP of -1.34, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-diamino-9-[(1-ethoxy-3-hydroxypropan-2-yl)oxymethyl]-1H-purin-6-one is sourced from PubChem (CID 135776383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).