2-amino-7-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one

C11H14N4O4 — CID 135406905

IUPAC2-amino-7-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESNc1nc2c(ccn2[C@@H]2O[C@H](CO)C[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C11H14N4O4/c12-11-13-8-6(9(18)14-11)1-2-15(8)10-7(17)3-5(4-16)19-10/h1-2,5,7,10,16-17H,3-4H2,(H3,12,13,14,18)/t5-,7+,10+/m0/s1
InChIKeyOOXYYRJQIYFARP-WVBSTYLSSA-N
MW266.26 g/mol
LogP-1.05
Rot. Bonds2

About 2-amino-7-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one

2-amino-7-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 135406905) has the molecular formula C11H14N4O4 and a molecular weight of 266.26 g/mol. Its IUPAC name is 2-amino-7-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-7-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID135406905
Molecular FormulaC11H14N4O4
Molecular Weight266.26 g/mol
Exact Mass266.10
IUPAC Name2-amino-7-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESNc1nc2c(ccn2[C@@H]2O[C@H](CO)C[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C11H14N4O4/c12-11-13-8-6(9(18)14-11)1-2-15(8)10-7(17)3-5(4-16)19-10/h1-2,5,7,10,16-17H,3-4H2,(H3,12,13,14,18)/t5-,7+,10+/m0/s1
InChIKeyOOXYYRJQIYFARP-WVBSTYLSSA-N
XLogP-1.05
TPSA126.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 5-1.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-amino-7-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 135406905) is 2-amino-7-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-7-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-7-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is Nc1nc2c(ccn2[C@@H]2O[C@H](CO)C[C@H]2O)c(=O)[nH]1.
What is the InChIKey of 2-amino-7-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is OOXYYRJQIYFARP-WVBSTYLSSA-N. The full InChI is InChI=1S/C11H14N4O4/c12-11-13-8-6(9(18)14-11)1-2-15(8)10-7(17)3-5(4-16)19-10/h1-2,5,7,10,16-17H,3-4H2,(H3,12,13,14,18)/t5-,7+,10+/m0/s1.
What are the key properties of 2-amino-7-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
2-amino-7-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 266.26 g/mol, XLogP of -1.05, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135406905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).