(2R,3S,4R,5R)-2-(methoxymethyl)-3-methyl-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol

C13H17N3O4 — CID 137495462

IUPAC(2R,3S,4R,5R)-2-(methoxymethyl)-3-methyl-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol
SMILESCOC[C@H]1O[C@@H](n2ccc3cncnc32)[C@H](O)[C@]1(C)O
InChIInChI=1S/C13H17N3O4/c1-13(18)9(6-19-2)20-12(10(13)17)16-4-3-8-5-14-7-15-11(8)16/h3-5,7,9-10,12,17-18H,6H2,1-2H3/t9-,10+,12-,13-/m1/s1
InChIKeyGAFORZUTYRQQBZ-LYIQGSDWSA-N
MW279.30 g/mol
LogP0.09
Rot. Bonds3

About (2R,3S,4R,5R)-2-(methoxymethyl)-3-methyl-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol

(2R,3S,4R,5R)-2-(methoxymethyl)-3-methyl-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol (PubChem CID 137495462) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(methoxymethyl)-3-methyl-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(methoxymethyl)-3-methyl-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol
PubChem CID137495462
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name(2R,3S,4R,5R)-2-(methoxymethyl)-3-methyl-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol
SMILESCOC[C@H]1O[C@@H](n2ccc3cncnc32)[C@H](O)[C@]1(C)O
InChIInChI=1S/C13H17N3O4/c1-13(18)9(6-19-2)20-12(10(13)17)16-4-3-8-5-14-7-15-11(8)16/h3-5,7,9-10,12,17-18H,6H2,1-2H3/t9-,10+,12-,13-/m1/s1
InChIKeyGAFORZUTYRQQBZ-LYIQGSDWSA-N
XLogP0.09
TPSA89.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(methoxymethyl)-3-methyl-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-(methoxymethyl)-3-methyl-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol (CID 137495462) is (2R,3S,4R,5R)-2-(methoxymethyl)-3-methyl-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(methoxymethyl)-3-methyl-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-(methoxymethyl)-3-methyl-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol is COC[C@H]1O[C@@H](n2ccc3cncnc32)[C@H](O)[C@]1(C)O.
What is the InChIKey of (2R,3S,4R,5R)-2-(methoxymethyl)-3-methyl-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol?
The InChIKey is GAFORZUTYRQQBZ-LYIQGSDWSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-13(18)9(6-19-2)20-12(10(13)17)16-4-3-8-5-14-7-15-11(8)16/h3-5,7,9-10,12,17-18H,6H2,1-2H3/t9-,10+,12-,13-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(methoxymethyl)-3-methyl-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol?
(2R,3S,4R,5R)-2-(methoxymethyl)-3-methyl-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol has a molecular weight of 279.30 g/mol, XLogP of 0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(methoxymethyl)-3-methyl-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol is sourced from PubChem (CID 137495462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).