ethane;5-fluoro-7-[(3R,4S)-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-3-methylpyrrolo[2,3-d]pyrimidin-4-one

C18H30FN3O3 — CID 142588262

IUPACethane;5-fluoro-7-[(3R,4S)-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-3-methylpyrrolo[2,3-d]pyrimidin-4-one
SMILESCC.CC.C[C@@H]1C(CO)OC(n2cc(F)c3c(=O)n(C)cnc32)[C@@H]1C
InChIInChI=1S/C14H18FN3O3.2C2H6/c1-7-8(2)14(21-10(7)5-19)18-4-9(15)11-12(18)16-6-17(3)13(11)20;2*1-2/h4,6-8,10,14,19H,5H2,1-3H3;2*1-2H3/t7-,8+,10?,14?;;/m0../s1
InChIKeyIPDOKSUPMPALSI-XUTLZZOWSA-N
MW355.45 g/mol
LogP3.09
Rot. Bonds2

About ethane;5-fluoro-7-[(3R,4S)-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-3-methylpyrrolo[2,3-d]pyrimidin-4-one

ethane;5-fluoro-7-[(3R,4S)-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-3-methylpyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 142588262) has the molecular formula C18H30FN3O3 and a molecular weight of 355.45 g/mol. Its IUPAC name is ethane;5-fluoro-7-[(3R,4S)-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-3-methylpyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Nameethane;5-fluoro-7-[(3R,4S)-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-3-methylpyrrolo[2,3-d]pyrimidin-4-one
PubChem CID142588262
Molecular FormulaC18H30FN3O3
Molecular Weight355.45 g/mol
Exact Mass355.23
IUPAC Nameethane;5-fluoro-7-[(3R,4S)-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-3-methylpyrrolo[2,3-d]pyrimidin-4-one
SMILESCC.CC.C[C@@H]1C(CO)OC(n2cc(F)c3c(=O)n(C)cnc32)[C@@H]1C
InChIInChI=1S/C14H18FN3O3.2C2H6/c1-7-8(2)14(21-10(7)5-19)18-4-9(15)11-12(18)16-6-17(3)13(11)20;2*1-2/h4,6-8,10,14,19H,5H2,1-3H3;2*1-2H3/t7-,8+,10?,14?;;/m0../s1
InChIKeyIPDOKSUPMPALSI-XUTLZZOWSA-N
XLogP3.09
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

9-[(2R,3R,4S)-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-1H-purin-6-one
CID 138506458
(3R,4S)-2-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 89227848
(2R,3R,4S,5R)-2-[5-fluoro-4-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44626762
5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 123353741
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one
CID 146349673
amino-[1-[5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-1,2,4-triazol-3-yl]methanol
CID 91431531
(2R,4R,5R,6S)-11-fluoro-5-hydroxy-4-(hydroxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
CID 5276643
5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 73009197
(2R,3R,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 71732232
(2R,3S,4R)-2-[5-fluoro-4-(1H-pyrrol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 86576166
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(6-imino-1-methylpurin-9-yl)oxolane-3,4-diol
CID 91746290
5-fluoro-1,3-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 22814532

Frequently Asked Questions

What is the IUPAC name of ethane;5-fluoro-7-[(3R,4S)-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-3-methylpyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of ethane;5-fluoro-7-[(3R,4S)-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-3-methylpyrrolo[2,3-d]pyrimidin-4-one (CID 142588262) is ethane;5-fluoro-7-[(3R,4S)-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-3-methylpyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for ethane;5-fluoro-7-[(3R,4S)-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-3-methylpyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for ethane;5-fluoro-7-[(3R,4S)-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-3-methylpyrrolo[2,3-d]pyrimidin-4-one is CC.CC.C[C@@H]1C(CO)OC(n2cc(F)c3c(=O)n(C)cnc32)[C@@H]1C.
What is the InChIKey of ethane;5-fluoro-7-[(3R,4S)-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-3-methylpyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is IPDOKSUPMPALSI-XUTLZZOWSA-N. The full InChI is InChI=1S/C14H18FN3O3.2C2H6/c1-7-8(2)14(21-10(7)5-19)18-4-9(15)11-12(18)16-6-17(3)13(11)20;2*1-2/h4,6-8,10,14,19H,5H2,1-3H3;2*1-2H3/t7-,8+,10?,14?;;/m0../s1.
What are the key properties of ethane;5-fluoro-7-[(3R,4S)-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-3-methylpyrrolo[2,3-d]pyrimidin-4-one?
ethane;5-fluoro-7-[(3R,4S)-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-3-methylpyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 355.45 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-fluoro-7-[(3R,4S)-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-3-methylpyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 142588262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).