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

C18H20Cl2N4O5 — CID 137479691

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

(2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol;hydrochloride (PubChem CID 137479691) has the molecular formula C18H20Cl2N4O5 and a molecular weight of 443.29 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol;hydrochloride.

Molecular Properties

• Compound Name: (2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol;hydrochloride
• PubChem CID: 137479691
• Molecular Formula: C18H20Cl2N4O5
• Molecular Weight: 443.29 g/mol
• Exact Mass: 442.08
• IUPAC Name: (2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol;hydrochloride
• SMILES: C[C@@]1(O)[C@@H](C(O)c2ccc(Cl)cc2)O[C@@H](n2ccc3c(NO)ncnc32)[C@@H]1O.Cl
• InChI: InChI=1S/C18H19ClN4O5.ClH/c1-18(26)13(25)17(23-7-6-11-15(22-27)20-8-21-16(11)23)28-14(18)12(24)9-2-4-10(19)5-3-9;/h2-8,12-14,17,24-27H,1H3,(H,20,21,22);1H/t12?,13-,14+,17+,18-;/m0./s1
• InChIKey: LHZSILGIVHLGBD-ALXQSETESA-N
• XLogP: 2.05
• TPSA: 132.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.29
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol;hydrochloride?

The IUPAC name of (2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol;hydrochloride (CID 137479691) is (2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol;hydrochloride.

What is the SMILES notation for (2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol;hydrochloride?

The canonical SMILES for (2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol;hydrochloride is C[C@@]1(O)[C@@H](C(O)c2ccc(Cl)cc2)O[C@@H](n2ccc3c(NO)ncnc32)[C@@H]1O.Cl.

What is the InChIKey of (2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol;hydrochloride?

The InChIKey is LHZSILGIVHLGBD-ALXQSETESA-N. The full InChI is InChI=1S/C18H19ClN4O5.ClH/c1-18(26)13(25)17(23-7-6-11-15(22-27)20-8-21-16(11)23)28-14(18)12(24)9-2-4-10(19)5-3-9;/h2-8,12-14,17,24-27H,1H3,(H,20,21,22);1H/t12?,13-,14+,17+,18-;/m0./s1.

What are the key properties of (2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol;hydrochloride?

(2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol;hydrochloride has a molecular weight of 443.29 g/mol, XLogP of 2.05, 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-[(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol;hydrochloride is sourced from PubChem (CID 137479691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).