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

C18H20N4O4 — CID 139519006

IUPAC(2R,3S,4R,5R)-2-[hydroxy-(2-methyl-4-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCc1cc(C(O)[C@H]2O[C@@H](n3ccc4c(C)ncnc43)[C@H](O)[C@@H]2O)ccn1
InChIInChI=1S/C18H20N4O4/c1-9-7-11(3-5-19-9)13(23)16-14(24)15(25)18(26-16)22-6-4-12-10(2)20-8-21-17(12)22/h3-8,13-16,18,23-25H,1-2H3/t13?,14-,15+,16+,18+/m0/s1
InChIKeyPVHGLVFJUSBNNH-KAFHFREQSA-N
MW356.38 g/mol
LogP0.80
Rot. Bonds3

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

(2R,3S,4R,5R)-2-[hydroxy-(2-methyl-4-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (PubChem CID 139519006) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[hydroxy-(2-methyl-4-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[hydroxy-(2-methyl-4-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
PubChem CID139519006
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name(2R,3S,4R,5R)-2-[hydroxy-(2-methyl-4-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCc1cc(C(O)[C@H]2O[C@@H](n3ccc4c(C)ncnc43)[C@H](O)[C@@H]2O)ccn1
InChIInChI=1S/C18H20N4O4/c1-9-7-11(3-5-19-9)13(23)16-14(24)15(25)18(26-16)22-6-4-12-10(2)20-8-21-17(12)22/h3-8,13-16,18,23-25H,1-2H3/t13?,14-,15+,16+,18+/m0/s1
InChIKeyPVHGLVFJUSBNNH-KAFHFREQSA-N
XLogP0.80
TPSA113.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,3S,4R,5R)-2-[hydroxy-(2-methyl-4-pyridinyl)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-[hydroxy-(2-methyl-4-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-[hydroxy-(2-methyl-4-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (CID 139519006) is (2R,3S,4R,5R)-2-[hydroxy-(2-methyl-4-pyridinyl)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-[hydroxy-(2-methyl-4-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-[hydroxy-(2-methyl-4-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is Cc1cc(C(O)[C@H]2O[C@@H](n3ccc4c(C)ncnc43)[C@H](O)[C@@H]2O)ccn1.
What is the InChIKey of (2R,3S,4R,5R)-2-[hydroxy-(2-methyl-4-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The InChIKey is PVHGLVFJUSBNNH-KAFHFREQSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-9-7-11(3-5-19-9)13(23)16-14(24)15(25)18(26-16)22-6-4-12-10(2)20-8-21-17(12)22/h3-8,13-16,18,23-25H,1-2H3/t13?,14-,15+,16+,18+/m0/s1.
What are the key properties of (2R,3S,4R,5R)-2-[hydroxy-(2-methyl-4-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
(2R,3S,4R,5R)-2-[hydroxy-(2-methyl-4-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol has a molecular weight of 356.38 g/mol, XLogP of 0.80, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-[hydroxy-(2-methyl-4-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is sourced from PubChem (CID 139519006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).