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

C17H18ClN5O4 — CID 154029228

IUPAC(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESNNc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H18ClN5O4/c18-9-3-1-8(2-4-9)11(24)14-12(25)13(26)17(27-14)23-6-5-10-15(22-19)20-7-21-16(10)23/h1-7,11-14,17,24-26H,19H2,(H,20,21,22)/t11-,12+,13-,14-,17-/m1/s1
InChIKeyXOAGRGZQXSOUHH-QFRSUPTLSA-N
MW391.82 g/mol
LogP0.72
Rot. Bonds4

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

(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (PubChem CID 154029228) has the molecular formula C17H18ClN5O4 and a molecular weight of 391.82 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
PubChem CID154029228
Molecular FormulaC17H18ClN5O4
Molecular Weight391.82 g/mol
Exact Mass391.10
IUPAC Name(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESNNc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H18ClN5O4/c18-9-3-1-8(2-4-9)11(24)14-12(25)13(26)17(27-14)23-6-5-10-15(22-19)20-7-21-16(10)23/h1-7,11-14,17,24-26H,19H2,(H,20,21,22)/t11-,12+,13-,14-,17-/m1/s1
InChIKeyXOAGRGZQXSOUHH-QFRSUPTLSA-N
XLogP0.72
TPSA138.68 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.82
LogP ≤ 50.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(4-hydrazinylpyrrolo[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-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (CID 154029228) is (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is NNc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The InChIKey is XOAGRGZQXSOUHH-QFRSUPTLSA-N. The full InChI is InChI=1S/C17H18ClN5O4/c18-9-3-1-8(2-4-9)11(24)14-12(25)13(26)17(27-14)23-6-5-10-15(22-19)20-7-21-16(10)23/h1-7,11-14,17,24-26H,19H2,(H,20,21,22)/t11-,12+,13-,14-,17-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol has a molecular weight of 391.82 g/mol, XLogP of 0.72, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is sourced from PubChem (CID 154029228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).