(2R,3S,4R,5R)-2-[(S)-hydroxy-(1-methylpyrazol-4-yl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

C16H19N5O4 — CID 122496968

IUPAC(2R,3S,4R,5R)-2-[(S)-hydroxy-(1-methylpyrazol-4-yl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H](O)c2cnn(C)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H19N5O4/c1-8-10-3-4-21(15(10)18-7-17-8)16-13(24)12(23)14(25-16)11(22)9-5-19-20(2)6-9/h3-7,11-14,16,22-24H,1-2H3/t11-,12-,13+,14+,16+/m0/s1
InChIKeyZECLRAQHOGDUHX-ZHMBSYLPSA-N
MW345.36 g/mol
LogP-0.17
Rot. Bonds3

About (2R,3S,4R,5R)-2-[(S)-hydroxy-(1-methylpyrazol-4-yl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

(2R,3S,4R,5R)-2-[(S)-hydroxy-(1-methylpyrazol-4-yl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (PubChem CID 122496968) has the molecular formula C16H19N5O4 and a molecular weight of 345.36 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[(S)-hydroxy-(1-methylpyrazol-4-yl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[(S)-hydroxy-(1-methylpyrazol-4-yl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
PubChem CID122496968
Molecular FormulaC16H19N5O4
Molecular Weight345.36 g/mol
Exact Mass345.14
IUPAC Name(2R,3S,4R,5R)-2-[(S)-hydroxy-(1-methylpyrazol-4-yl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H](O)c2cnn(C)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H19N5O4/c1-8-10-3-4-21(15(10)18-7-17-8)16-13(24)12(23)14(25-16)11(22)9-5-19-20(2)6-9/h3-7,11-14,16,22-24H,1-2H3/t11-,12-,13+,14+,16+/m0/s1
InChIKeyZECLRAQHOGDUHX-ZHMBSYLPSA-N
XLogP-0.17
TPSA118.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R,3S,4R,5R)-2-[(S)-hydroxy-(1-methylpyrazol-4-yl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-[(S)-hydroxy-(1-methylpyrazol-4-yl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-[(S)-hydroxy-(1-methylpyrazol-4-yl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (CID 122496968) is (2R,3S,4R,5R)-2-[(S)-hydroxy-(1-methylpyrazol-4-yl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-[(S)-hydroxy-(1-methylpyrazol-4-yl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-[(S)-hydroxy-(1-methylpyrazol-4-yl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H](O)c2cnn(C)c2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-[(S)-hydroxy-(1-methylpyrazol-4-yl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The InChIKey is ZECLRAQHOGDUHX-ZHMBSYLPSA-N. The full InChI is InChI=1S/C16H19N5O4/c1-8-10-3-4-21(15(10)18-7-17-8)16-13(24)12(23)14(25-16)11(22)9-5-19-20(2)6-9/h3-7,11-14,16,22-24H,1-2H3/t11-,12-,13+,14+,16+/m0/s1.
What are the key properties of (2R,3S,4R,5R)-2-[(S)-hydroxy-(1-methylpyrazol-4-yl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
(2R,3S,4R,5R)-2-[(S)-hydroxy-(1-methylpyrazol-4-yl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol has a molecular weight of 345.36 g/mol, XLogP of -0.17, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-[(S)-hydroxy-(1-methylpyrazol-4-yl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is sourced from PubChem (CID 122496968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).