2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-prop-2-ynyloxolane-3,4-diol

C14H14ClN3O4 — CID 75058939

IUPAC2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-prop-2-ynyloxolane-3,4-diol
SMILESC#CCC1(O)C(O)C(CO)OC1n1ccc2c(Cl)ncnc21
InChIInChI=1S/C14H14ClN3O4/c1-2-4-14(21)10(20)9(6-19)22-13(14)18-5-3-8-11(15)16-7-17-12(8)18/h1,3,5,7,9-10,13,19-21H,4,6H2
InChIKeyFRVBRCQFMQKROG-UHFFFAOYSA-N
MW323.74 g/mol
LogP0.09
Rot. Bonds3

About 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-prop-2-ynyloxolane-3,4-diol

2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-prop-2-ynyloxolane-3,4-diol (PubChem CID 75058939) has the molecular formula C14H14ClN3O4 and a molecular weight of 323.74 g/mol. Its IUPAC name is 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-prop-2-ynyloxolane-3,4-diol.

Molecular Properties

Compound Name2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-prop-2-ynyloxolane-3,4-diol
PubChem CID75058939
Molecular FormulaC14H14ClN3O4
Molecular Weight323.74 g/mol
Exact Mass323.07
IUPAC Name2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-prop-2-ynyloxolane-3,4-diol
SMILESC#CCC1(O)C(O)C(CO)OC1n1ccc2c(Cl)ncnc21
InChIInChI=1S/C14H14ClN3O4/c1-2-4-14(21)10(20)9(6-19)22-13(14)18-5-3-8-11(15)16-7-17-12(8)18/h1,3,5,7,9-10,13,19-21H,4,6H2
InChIKeyFRVBRCQFMQKROG-UHFFFAOYSA-N
XLogP0.09
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.74
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-prop-2-ynyloxolane-3,4-diol?
The IUPAC name of 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-prop-2-ynyloxolane-3,4-diol (CID 75058939) is 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-prop-2-ynyloxolane-3,4-diol.
What is the SMILES notation for 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-prop-2-ynyloxolane-3,4-diol?
The canonical SMILES for 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-prop-2-ynyloxolane-3,4-diol is C#CCC1(O)C(O)C(CO)OC1n1ccc2c(Cl)ncnc21.
What is the InChIKey of 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-prop-2-ynyloxolane-3,4-diol?
The InChIKey is FRVBRCQFMQKROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O4/c1-2-4-14(21)10(20)9(6-19)22-13(14)18-5-3-8-11(15)16-7-17-12(8)18/h1,3,5,7,9-10,13,19-21H,4,6H2.
What are the key properties of 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-prop-2-ynyloxolane-3,4-diol?
2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-prop-2-ynyloxolane-3,4-diol has a molecular weight of 323.74 g/mol, XLogP of 0.09, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-prop-2-ynyloxolane-3,4-diol is sourced from PubChem (CID 75058939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).