1-[(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-fluoromethoxy]ethane-1,2-diol

C10H13FN4O4 — CID 123553251

IUPAC1-[(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-fluoromethoxy]ethane-1,2-diol
SMILESCOc1nc(N)nc2c1ccn2C(F)OC(O)CO
InChIInChI=1S/C10H13FN4O4/c1-18-8-5-2-3-15(7(5)13-10(12)14-8)9(11)19-6(17)4-16/h2-3,6,9,16-17H,4H2,1H3,(H2,12,13,14)
InChIKeyHYQDVDPLEYMAKU-UHFFFAOYSA-N
MW272.24 g/mol
LogP-0.22
Rot. Bonds5

About 1-[(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-fluoromethoxy]ethane-1,2-diol

1-[(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-fluoromethoxy]ethane-1,2-diol (PubChem CID 123553251) has the molecular formula C10H13FN4O4 and a molecular weight of 272.24 g/mol. Its IUPAC name is 1-[(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-fluoromethoxy]ethane-1,2-diol.

Molecular Properties

Compound Name1-[(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-fluoromethoxy]ethane-1,2-diol
PubChem CID123553251
Molecular FormulaC10H13FN4O4
Molecular Weight272.24 g/mol
Exact Mass272.09
IUPAC Name1-[(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-fluoromethoxy]ethane-1,2-diol
SMILESCOc1nc(N)nc2c1ccn2C(F)OC(O)CO
InChIInChI=1S/C10H13FN4O4/c1-18-8-5-2-3-15(7(5)13-10(12)14-8)9(11)19-6(17)4-16/h2-3,6,9,16-17H,4H2,1H3,(H2,12,13,14)
InChIKeyHYQDVDPLEYMAKU-UHFFFAOYSA-N
XLogP-0.22
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.24
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)tetrahydrofuran-3,4-diol
CID 3010380
(2R,3R,4R,5R)-2-(2-amino-4-methoxy-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyl-tetrahydrofuran-3,4-diol
CID 71579755
(2R,3S,5R)-5-{2-amino-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-2-(hydroxymethyl)oxolan-3-ol
CID 13915759
Methyl 4-amino-7-(2-hydroxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboximidate
CID 5271703
4-Methoxy-7-(3-deoxy-beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 68779177
[(2R,3S,5R)-3-hydroxy-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl sulfamate
CID 11996448
2-[(4-Methoxypyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethanol
CID 3010389
(2R,3R,4S,5R)-5-(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 10086028
4-Methoxy-7-(2-methoxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide
CID 10494156
(2R,3R,4R,5S)-4-fluoro-2-(hydroxymethyl)-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-4-methyl-tetrahydrofuran-3-ol
CID 57394675
(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-4-methyl-tetrahydrofuran-3-ol
CID 57398222
(2R,3S,4S,5R)-2-(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-ol
CID 164609610

Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-fluoromethoxy]ethane-1,2-diol?
The IUPAC name of 1-[(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-fluoromethoxy]ethane-1,2-diol (CID 123553251) is 1-[(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-fluoromethoxy]ethane-1,2-diol.
What is the SMILES notation for 1-[(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-fluoromethoxy]ethane-1,2-diol?
The canonical SMILES for 1-[(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-fluoromethoxy]ethane-1,2-diol is COc1nc(N)nc2c1ccn2C(F)OC(O)CO.
What is the InChIKey of 1-[(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-fluoromethoxy]ethane-1,2-diol?
The InChIKey is HYQDVDPLEYMAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN4O4/c1-18-8-5-2-3-15(7(5)13-10(12)14-8)9(11)19-6(17)4-16/h2-3,6,9,16-17H,4H2,1H3,(H2,12,13,14).
What are the key properties of 1-[(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-fluoromethoxy]ethane-1,2-diol?
1-[(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-fluoromethoxy]ethane-1,2-diol has a molecular weight of 272.24 g/mol, XLogP of -0.22, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-fluoromethoxy]ethane-1,2-diol is sourced from PubChem (CID 123553251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).