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

C17H17N3O4 — CID 44626659

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2ccc3c(-c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H17N3O4/c21-8-12-14(22)15(23)17(24-12)20-7-6-11-13(18-9-19-16(11)20)10-4-2-1-3-5-10/h1-7,9,12,14-15,17,21-23H,8H2/t12-,14-,15-,17-/m1/s1
InChIKeyRECZZFZRTSLTOB-DNNBLBMLSA-N
MW327.34 g/mol
LogP0.71
Rot. Bonds3

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

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (PubChem CID 44626659) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
PubChem CID44626659
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2ccc3c(-c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H17N3O4/c21-8-12-14(22)15(23)17(24-12)20-7-6-11-13(18-9-19-16(11)20)10-4-2-1-3-5-10/h1-7,9,12,14-15,17,21-23H,8H2/t12-,14-,15-,17-/m1/s1
InChIKeyRECZZFZRTSLTOB-DNNBLBMLSA-N
XLogP0.71
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (CID 44626659) is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is OC[C@H]1O[C@@H](n2ccc3c(-c4ccccc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The InChIKey is RECZZFZRTSLTOB-DNNBLBMLSA-N. The full InChI is InChI=1S/C17H17N3O4/c21-8-12-14(22)15(23)17(24-12)20-7-6-11-13(18-9-19-16(11)20)10-4-2-1-3-5-10/h1-7,9,12,14-15,17,21-23H,8H2/t12-,14-,15-,17-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol has a molecular weight of 327.34 g/mol, XLogP of 0.71, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is sourced from PubChem (CID 44626659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).