(2R,3R,4S,5R)-2-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol

C18H19FN4O4 — CID 122482648

IUPAC(2R,3R,4S,5R)-2-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol
SMILESCc1nc(N)nc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(F)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H19FN4O4/c1-8-11-6-7-23(16(11)22-18(20)21-8)17-14(26)13(25)15(27-17)12(24)9-2-4-10(19)5-3-9/h2-7,12-15,17,24-26H,1H3,(H2,20,21,22)/t12-,13+,14-,15-,17-/m1/s1
InChIKeyZLMAEWVGMRPGNA-JRBZFYFNSA-N
MW374.37 g/mol
LogP0.81
Rot. Bonds3

About (2R,3R,4S,5R)-2-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol (PubChem CID 122482648) has the molecular formula C18H19FN4O4 and a molecular weight of 374.37 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol
PubChem CID122482648
Molecular FormulaC18H19FN4O4
Molecular Weight374.37 g/mol
Exact Mass374.14
IUPAC Name(2R,3R,4S,5R)-2-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol
SMILESCc1nc(N)nc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(F)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H19FN4O4/c1-8-11-6-7-23(16(11)22-18(20)21-8)17-14(26)13(25)15(27-17)12(24)9-2-4-10(19)5-3-9/h2-7,12-15,17,24-26H,1H3,(H2,20,21,22)/t12-,13+,14-,15-,17-/m1/s1
InChIKeyZLMAEWVGMRPGNA-JRBZFYFNSA-N
XLogP0.81
TPSA126.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4S,5R)-2-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol (CID 122482648) is (2R,3R,4S,5R)-2-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol is Cc1nc(N)nc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(F)cc2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol?
The InChIKey is ZLMAEWVGMRPGNA-JRBZFYFNSA-N. The full InChI is InChI=1S/C18H19FN4O4/c1-8-11-6-7-23(16(11)22-18(20)21-8)17-14(26)13(25)15(27-17)12(24)9-2-4-10(19)5-3-9/h2-7,12-15,17,24-26H,1H3,(H2,20,21,22)/t12-,13+,14-,15-,17-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol has a molecular weight of 374.37 g/mol, XLogP of 0.81, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol is sourced from PubChem (CID 122482648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).