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

C18H19N3O4 — CID 86576507

IUPAC(2R,3S,4R)-2-(4-benzylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOCC1O[C@@H](n2ccc3c(Cc4ccccc4)ncnc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H19N3O4/c22-9-14-15(23)16(24)18(25-14)21-7-6-12-13(19-10-20-17(12)21)8-11-4-2-1-3-5-11/h1-7,10,14-16,18,22-24H,8-9H2/t14?,15-,16-,18+/m0/s1
InChIKeyXORVDUMITXNDIQ-HNASFABUSA-N
MW341.37 g/mol
LogP0.63
Rot. Bonds4

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

(2R,3S,4R)-2-(4-benzylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 86576507) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is (2R,3S,4R)-2-(4-benzylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R)-2-(4-benzylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID86576507
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name(2R,3S,4R)-2-(4-benzylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOCC1O[C@@H](n2ccc3c(Cc4ccccc4)ncnc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H19N3O4/c22-9-14-15(23)16(24)18(25-14)21-7-6-12-13(19-10-20-17(12)21)8-11-4-2-1-3-5-11/h1-7,10,14-16,18,22-24H,8-9H2/t14?,15-,16-,18+/m0/s1
InChIKeyXORVDUMITXNDIQ-HNASFABUSA-N
XLogP0.63
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

7-[(5R)-5-C-(4-Chlorophenyl)-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 122497020
Benzyladenosine
CID 92208
CV-1808
CID 6917803
2-Methyl-5-(5-phenyl-4-phenylamino-pyrrolo[2,3-d]pyrimidin-7-yl)-tetrahydro-furan-3,4-diol
CID 5311109
Epz004777
CID 56962336
(R)-Pia
CID 93205
1-Deaza-Adenosine
CID 159738
2-[4-(4-Fluoro-phenylamino)-5-phenyl-pyrrolo[2,3-d]pyrimidin-7-yl]-5-methyl-tetrahydro-furan-3,4-diol
CID 9802216
2-[6-amino-2-(phenylamino)-9H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 1585
Metrifudil
CID 65710
(125I)Apnea
CID 4397
N(6)-Phenyladenosine
CID 101430

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-2-(4-benzylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R)-2-(4-benzylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 86576507) is (2R,3S,4R)-2-(4-benzylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R)-2-(4-benzylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R)-2-(4-benzylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol is OCC1O[C@@H](n2ccc3c(Cc4ccccc4)ncnc32)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R)-2-(4-benzylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is XORVDUMITXNDIQ-HNASFABUSA-N. The full InChI is InChI=1S/C18H19N3O4/c22-9-14-15(23)16(24)18(25-14)21-7-6-12-13(19-10-20-17(12)21)8-11-4-2-1-3-5-11/h1-7,10,14-16,18,22-24H,8-9H2/t14?,15-,16-,18+/m0/s1.
What are the key properties of (2R,3S,4R)-2-(4-benzylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3S,4R)-2-(4-benzylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 341.37 g/mol, XLogP of 0.63, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-2-(4-benzylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 86576507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).