2-amino-7-(1,3-dihydroxypropan-2-yloxymethyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C11H13N5O4 — CID 135538654

IUPAC2-amino-7-(1,3-dihydroxypropan-2-yloxymethyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESN#Cc1cn(COC(CO)CO)c2nc(N)[nH]c(=O)c12
InChIInChI=1S/C11H13N5O4/c12-1-6-2-16(5-20-7(3-17)4-18)9-8(6)10(19)15-11(13)14-9/h2,7,17-18H,3-5H2,(H3,13,14,15,19)
InChIKeyHESKXPHOZZLDAZ-UHFFFAOYSA-N
MW279.26 g/mol
LogP-1.49
Rot. Bonds5

About 2-amino-7-(1,3-dihydroxypropan-2-yloxymethyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

2-amino-7-(1,3-dihydroxypropan-2-yloxymethyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 135538654) has the molecular formula C11H13N5O4 and a molecular weight of 279.26 g/mol. Its IUPAC name is 2-amino-7-(1,3-dihydroxypropan-2-yloxymethyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-7-(1,3-dihydroxypropan-2-yloxymethyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID135538654
Molecular FormulaC11H13N5O4
Molecular Weight279.26 g/mol
Exact Mass279.10
IUPAC Name2-amino-7-(1,3-dihydroxypropan-2-yloxymethyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESN#Cc1cn(COC(CO)CO)c2nc(N)[nH]c(=O)c12
InChIInChI=1S/C11H13N5O4/c12-1-6-2-16(5-20-7(3-17)4-18)9-8(6)10(19)15-11(13)14-9/h2,7,17-18H,3-5H2,(H3,13,14,15,19)
InChIKeyHESKXPHOZZLDAZ-UHFFFAOYSA-N
XLogP-1.49
TPSA150.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 5-1.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

[1-(2-amino-5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-fluoropropan-2-yl]oxymethylphosphonous acid
CID 137291749
2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
CID 135398740
2-amino-7-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
CID 135429910
2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one;2-amino-9-[4-hydroxy-2-(hydroxymethyl)butyl]-1H-purin-6-one
CID 135542231
2-amino-9-(1-hydroxyhexan-2-yloxymethyl)-1H-purin-6-one
CID 135749844
2-amino-7-[(1-amino-3-hydroxypropan-2-yl)oxymethyl]-1H-purin-6-one
CID 135779127
2-amino-9-[(1-hydroxy-4-phosphonatobutan-2-yl)oxymethyl]-1H-purin-6-one;hydron
CID 173361717
2-amino-9-[[1-(4-chlorophenoxy)-3-hydroxypropan-2-yl]oxymethyl]-1H-purin-6-one
CID 135745173
[(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
N-[3-(2-amino-7-ethyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2-(2-hydroxyethoxy)acetamide
CID 164872344
[1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid
CID 135524540

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-(1,3-dihydroxypropan-2-yloxymethyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-7-(1,3-dihydroxypropan-2-yloxymethyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 135538654) is 2-amino-7-(1,3-dihydroxypropan-2-yloxymethyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-7-(1,3-dihydroxypropan-2-yloxymethyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-7-(1,3-dihydroxypropan-2-yloxymethyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is N#Cc1cn(COC(CO)CO)c2nc(N)[nH]c(=O)c12.
What is the InChIKey of 2-amino-7-(1,3-dihydroxypropan-2-yloxymethyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is HESKXPHOZZLDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O4/c12-1-6-2-16(5-20-7(3-17)4-18)9-8(6)10(19)15-11(13)14-9/h2,7,17-18H,3-5H2,(H3,13,14,15,19).
What are the key properties of 2-amino-7-(1,3-dihydroxypropan-2-yloxymethyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
2-amino-7-(1,3-dihydroxypropan-2-yloxymethyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 279.26 g/mol, XLogP of -1.49, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-(1,3-dihydroxypropan-2-yloxymethyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 135538654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).