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

C18H20Cl2N4O5 — CID 155706335

IUPAC(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;hydrochloride
SMILESCc1nc(NO)c2ccn([C@@H]3O[C@H]([C@H](O)c4ccc(Cl)cc4)[C@@H](O)[C@H]3O)c2n1.Cl
InChIInChI=1S/C18H19ClN4O5.ClH/c1-8-20-16(22-27)11-6-7-23(17(11)21-8)18-14(26)13(25)15(28-18)12(24)9-2-4-10(19)5-3-9;/h2-7,12-15,18,24-27H,1H3,(H,20,21,22);1H/t12-,13+,14-,15-,18-;/m1./s1
InChIKeyHKSAJEFSKBMIMO-PDZHCMBASA-N
MW443.29 g/mol
LogP1.97
Rot. Bonds4

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

(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;hydrochloride (PubChem CID 155706335) has the molecular formula C18H20Cl2N4O5 and a molecular weight of 443.29 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;hydrochloride.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;hydrochloride
PubChem CID155706335
Molecular FormulaC18H20Cl2N4O5
Molecular Weight443.29 g/mol
Exact Mass442.08
IUPAC Name(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;hydrochloride
SMILESCc1nc(NO)c2ccn([C@@H]3O[C@H]([C@H](O)c4ccc(Cl)cc4)[C@@H](O)[C@H]3O)c2n1.Cl
InChIInChI=1S/C18H19ClN4O5.ClH/c1-8-20-16(22-27)11-6-7-23(17(11)21-8)18-14(26)13(25)15(28-18)12(24)9-2-4-10(19)5-3-9;/h2-7,12-15,18,24-27H,1H3,(H,20,21,22);1H/t12-,13+,14-,15-,18-;/m1./s1
InChIKeyHKSAJEFSKBMIMO-PDZHCMBASA-N
XLogP1.97
TPSA132.89 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.29
LogP ≤ 51.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;hydrochloride?
The IUPAC name of (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;hydrochloride (CID 155706335) is (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;hydrochloride.
What is the SMILES notation for (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;hydrochloride?
The canonical SMILES for (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;hydrochloride is Cc1nc(NO)c2ccn([C@@H]3O[C@H]([C@H](O)c4ccc(Cl)cc4)[C@@H](O)[C@H]3O)c2n1.Cl.
What is the InChIKey of (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;hydrochloride?
The InChIKey is HKSAJEFSKBMIMO-PDZHCMBASA-N. The full InChI is InChI=1S/C18H19ClN4O5.ClH/c1-8-20-16(22-27)11-6-7-23(17(11)21-8)18-14(26)13(25)15(28-18)12(24)9-2-4-10(19)5-3-9;/h2-7,12-15,18,24-27H,1H3,(H,20,21,22);1H/t12-,13+,14-,15-,18-;/m1./s1.
What are the key properties of (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;hydrochloride?
(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;hydrochloride has a molecular weight of 443.29 g/mol, XLogP of 1.97, 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-(hydroxyamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;hydrochloride is sourced from PubChem (CID 155706335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).