N-[7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-methylpropanamide

C15H21N5O4 — CID 169076752

IUPACN-[7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ncnc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12
InChIInChI=1S/C15H21N5O4/c1-6(2)15(24)20-14-11-9(17-5-18-14)7(3-16-11)10-13(23)12(22)8(4-21)19-10/h3,5-6,8,10,12-13,16,19,21-23H,4H2,1-2H3,(H,17,18,20,24)/t8-,10+,12-,13+/m1/s1
InChIKeyFUAXCFIWFNCTRG-LGOOBZPGSA-N
MW335.36 g/mol
LogP-0.72
Rot. Bonds4

About N-[7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-methylpropanamide

N-[7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-methylpropanamide (PubChem CID 169076752) has the molecular formula C15H21N5O4 and a molecular weight of 335.36 g/mol. Its IUPAC name is N-[7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-methylpropanamide
PubChem CID169076752
Molecular FormulaC15H21N5O4
Molecular Weight335.36 g/mol
Exact Mass335.16
IUPAC NameN-[7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ncnc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12
InChIInChI=1S/C15H21N5O4/c1-6(2)15(24)20-14-11-9(17-5-18-14)7(3-16-11)10-13(23)12(22)8(4-21)19-10/h3,5-6,8,10,12-13,16,19,21-23H,4H2,1-2H3,(H,17,18,20,24)/t8-,10+,12-,13+/m1/s1
InChIKeyFUAXCFIWFNCTRG-LGOOBZPGSA-N
XLogP-0.72
TPSA143.39 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.36
LogP ≤ 5-0.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze N-[7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-methylpropanamide?
The IUPAC name of N-[7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-methylpropanamide (CID 169076752) is N-[7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-methylpropanamide.
What is the SMILES notation for N-[7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-methylpropanamide?
The canonical SMILES for N-[7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-methylpropanamide is CC(C)C(=O)Nc1ncnc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12.
What is the InChIKey of N-[7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-methylpropanamide?
The InChIKey is FUAXCFIWFNCTRG-LGOOBZPGSA-N. The full InChI is InChI=1S/C15H21N5O4/c1-6(2)15(24)20-14-11-9(17-5-18-14)7(3-16-11)10-13(23)12(22)8(4-21)19-10/h3,5-6,8,10,12-13,16,19,21-23H,4H2,1-2H3,(H,17,18,20,24)/t8-,10+,12-,13+/m1/s1.
What are the key properties of N-[7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-methylpropanamide?
N-[7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-methylpropanamide has a molecular weight of 335.36 g/mol, XLogP of -0.72, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-methylpropanamide is sourced from PubChem (CID 169076752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).