2-amino-7-[(1S,2R,3R)-1-fluoro-2,4-dihydroxy-3-methoxybutyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one

C11H15FN4O4 — CID 137213650

IUPAC2-amino-7-[(1S,2R,3R)-1-fluoro-2,4-dihydroxy-3-methoxybutyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCO[C@H](CO)[C@@H](O)[C@H](F)n1ccc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C11H15FN4O4/c1-20-6(4-17)7(18)8(12)16-3-2-5-9(16)14-11(13)15-10(5)19/h2-3,6-8,17-18H,4H2,1H3,(H3,13,14,15,19)/t6-,7-,8-/m1/s1
InChIKeyIPOLHUBQINZTHB-BWZBUEFSSA-N
MW286.26 g/mol
LogP-0.86
Rot. Bonds5

About 2-amino-7-[(1S,2R,3R)-1-fluoro-2,4-dihydroxy-3-methoxybutyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one

2-amino-7-[(1S,2R,3R)-1-fluoro-2,4-dihydroxy-3-methoxybutyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 137213650) has the molecular formula C11H15FN4O4 and a molecular weight of 286.26 g/mol. Its IUPAC name is 2-amino-7-[(1S,2R,3R)-1-fluoro-2,4-dihydroxy-3-methoxybutyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-7-[(1S,2R,3R)-1-fluoro-2,4-dihydroxy-3-methoxybutyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID137213650
Molecular FormulaC11H15FN4O4
Molecular Weight286.26 g/mol
Exact Mass286.11
IUPAC Name2-amino-7-[(1S,2R,3R)-1-fluoro-2,4-dihydroxy-3-methoxybutyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCO[C@H](CO)[C@@H](O)[C@H](F)n1ccc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C11H15FN4O4/c1-20-6(4-17)7(18)8(12)16-3-2-5-9(16)14-11(13)15-10(5)19/h2-3,6-8,17-18H,4H2,1H3,(H3,13,14,15,19)/t6-,7-,8-/m1/s1
InChIKeyIPOLHUBQINZTHB-BWZBUEFSSA-N
XLogP-0.86
TPSA126.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 5-0.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-amino-7-[(1S,2R,3R)-1-fluoro-2,4-dihydroxy-3-methoxybutyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-amino-7-(2-ethyl-3,4-dimethoxybutyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 142992937
4-amino-1-[(1R,2R,3R)-2,4-dihydroxy-1,3-dimethoxybutyl]pyrimidin-2-one
CID 129301961
2-amino-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;ethane
CID 142932958
2-amino-5-(aminomethyl)-7-(1,2,4-trihydroxy-3-methoxybutyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;cyclopent-3-ene-1,2-diol
CID 142296979
4-amino-1-[(1R,2R,3S)-1,4-dihydroxy-3-methoxy-2-methylbutyl]pyrimidin-2-one
CID 129301976
2-amino-7-methanidyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;yttrium
CID 58122992
2-amino-7-[(4S)-4-amino-5,7-dihydroxy-6-methoxyhept-2-yn-4-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 145393110
2-amino-9-[1-[(2R)-1,3,4-trihydroxybutan-2-yl]oxyethyl]-1H-purin-6-one
CID 136502764
2-amino-7-[(2S,3R,4R,5S)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135546398
2-amino-7-[(2R)-2-hydroxycyclobutyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135475516
2-amino-7-[(2R,3S,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 144683644
2-amino-7-[(2S,3S,4S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135506530

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[(1S,2R,3R)-1-fluoro-2,4-dihydroxy-3-methoxybutyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-amino-7-[(1S,2R,3R)-1-fluoro-2,4-dihydroxy-3-methoxybutyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 137213650) is 2-amino-7-[(1S,2R,3R)-1-fluoro-2,4-dihydroxy-3-methoxybutyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-7-[(1S,2R,3R)-1-fluoro-2,4-dihydroxy-3-methoxybutyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-7-[(1S,2R,3R)-1-fluoro-2,4-dihydroxy-3-methoxybutyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is CO[C@H](CO)[C@@H](O)[C@H](F)n1ccc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-amino-7-[(1S,2R,3R)-1-fluoro-2,4-dihydroxy-3-methoxybutyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is IPOLHUBQINZTHB-BWZBUEFSSA-N. The full InChI is InChI=1S/C11H15FN4O4/c1-20-6(4-17)7(18)8(12)16-3-2-5-9(16)14-11(13)15-10(5)19/h2-3,6-8,17-18H,4H2,1H3,(H3,13,14,15,19)/t6-,7-,8-/m1/s1.
What are the key properties of 2-amino-7-[(1S,2R,3R)-1-fluoro-2,4-dihydroxy-3-methoxybutyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
2-amino-7-[(1S,2R,3R)-1-fluoro-2,4-dihydroxy-3-methoxybutyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 286.26 g/mol, XLogP of -0.86, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[(1S,2R,3R)-1-fluoro-2,4-dihydroxy-3-methoxybutyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 137213650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).