4-fluoro-2-(hydroxymethyl)-5-(4-imino-1,7a-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-4-methyloxolan-3-ol

C12H15FN4O3 — CID 176530810

IUPAC4-fluoro-2-(hydroxymethyl)-5-(4-imino-1,7a-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-4-methyloxolan-3-ol
SMILES[H]/N=C1\N=CNC2C(C3OC(CO)C(O)C3(C)F)=CN=C12
InChIInChI=1S/C12H15FN4O3/c1-12(13)9(19)6(3-18)20-10(12)5-2-15-8-7(5)16-4-17-11(8)14/h2,4,6-7,9-10,18-19H,3H2,1H3,(H2,14,16,17)
InChIKeyKJMBDGGTQMAWHW-UHFFFAOYSA-N
MW282.28 g/mol
LogP-0.85
Rot. Bonds2

About 4-fluoro-2-(hydroxymethyl)-5-(4-imino-1,7a-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-4-methyloxolan-3-ol

4-fluoro-2-(hydroxymethyl)-5-(4-imino-1,7a-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-4-methyloxolan-3-ol (PubChem CID 176530810) has the molecular formula C12H15FN4O3 and a molecular weight of 282.28 g/mol. Its IUPAC name is 4-fluoro-2-(hydroxymethyl)-5-(4-imino-1,7a-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-4-methyloxolan-3-ol.

Molecular Properties

Compound Name4-fluoro-2-(hydroxymethyl)-5-(4-imino-1,7a-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-4-methyloxolan-3-ol
PubChem CID176530810
Molecular FormulaC12H15FN4O3
Molecular Weight282.28 g/mol
Exact Mass282.11
IUPAC Name4-fluoro-2-(hydroxymethyl)-5-(4-imino-1,7a-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-4-methyloxolan-3-ol
SMILES[H]/N=C1\N=CNC2C(C3OC(CO)C(O)C3(C)F)=CN=C12
InChIInChI=1S/C12H15FN4O3/c1-12(13)9(19)6(3-18)20-10(12)5-2-15-8-7(5)16-4-17-11(8)14/h2,4,6-7,9-10,18-19H,3H2,1H3,(H2,14,16,17)
InChIKeyKJMBDGGTQMAWHW-UHFFFAOYSA-N
XLogP-0.85
TPSA110.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.28
LogP ≤ 5-0.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(hydroxymethyl)-5-(4-imino-1,7a-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-4-methyloxolan-3-ol?
The IUPAC name of 4-fluoro-2-(hydroxymethyl)-5-(4-imino-1,7a-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-4-methyloxolan-3-ol (CID 176530810) is 4-fluoro-2-(hydroxymethyl)-5-(4-imino-1,7a-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-4-methyloxolan-3-ol.
What is the SMILES notation for 4-fluoro-2-(hydroxymethyl)-5-(4-imino-1,7a-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-4-methyloxolan-3-ol?
The canonical SMILES for 4-fluoro-2-(hydroxymethyl)-5-(4-imino-1,7a-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-4-methyloxolan-3-ol is [H]/N=C1\N=CNC2C(C3OC(CO)C(O)C3(C)F)=CN=C12.
What is the InChIKey of 4-fluoro-2-(hydroxymethyl)-5-(4-imino-1,7a-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-4-methyloxolan-3-ol?
The InChIKey is KJMBDGGTQMAWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4O3/c1-12(13)9(19)6(3-18)20-10(12)5-2-15-8-7(5)16-4-17-11(8)14/h2,4,6-7,9-10,18-19H,3H2,1H3,(H2,14,16,17).
What are the key properties of 4-fluoro-2-(hydroxymethyl)-5-(4-imino-1,7a-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-4-methyloxolan-3-ol?
4-fluoro-2-(hydroxymethyl)-5-(4-imino-1,7a-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-4-methyloxolan-3-ol has a molecular weight of 282.28 g/mol, XLogP of -0.85, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(hydroxymethyl)-5-(4-imino-1,7a-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-4-methyloxolan-3-ol is sourced from PubChem (CID 176530810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).