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

C11H13N3O4 — CID 162652270

IUPAC7-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1ccn2[C@@H]1O[C@H](CO)C[C@H]1O
InChIInChI=1S/C11H13N3O4/c15-4-6-3-8(16)11(18-6)14-2-1-7-9(14)12-5-13-10(7)17/h1-2,5-6,8,11,15-16H,3-4H2,(H,12,13,17)/t6-,8+,11+/m0/s1
InChIKeyDQEMGVYYKSRBCI-FMTFEUNWSA-N
MW251.24 g/mol
LogP-0.63
Rot. Bonds2

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

7-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 162652270) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is 7-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID162652270
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name7-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1ccn2[C@@H]1O[C@H](CO)C[C@H]1O
InChIInChI=1S/C11H13N3O4/c15-4-6-3-8(16)11(18-6)14-2-1-7-9(14)12-5-13-10(7)17/h1-2,5-6,8,11,15-16H,3-4H2,(H,12,13,17)/t6-,8+,11+/m0/s1
InChIKeyDQEMGVYYKSRBCI-FMTFEUNWSA-N
XLogP-0.63
TPSA100.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 162652270) is 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 7-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is O=c1[nH]cnc2c1ccn2[C@@H]1O[C@H](CO)C[C@H]1O.
What is the InChIKey of 7-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is DQEMGVYYKSRBCI-FMTFEUNWSA-N. The full InChI is InChI=1S/C11H13N3O4/c15-4-6-3-8(16)11(18-6)14-2-1-7-9(14)12-5-13-10(7)17/h1-2,5-6,8,11,15-16H,3-4H2,(H,12,13,17)/t6-,8+,11+/m0/s1.
What are the key properties of 7-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
7-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 251.24 g/mol, XLogP of -0.63, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 162652270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).