(2R)-2-[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]-2-(3,4-dichlorophenyl)acetaldehyde

C19H18Cl2N4O4 — CID 167109871

About (2R)-2-[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]-2-(3,4-dichlorophenyl)acetaldehyde

(2R)-2-[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]-2-(3,4-dichlorophenyl)acetaldehyde (PubChem CID 167109871) has the molecular formula C19H18Cl2N4O4 and a molecular weight of 437.28 g/mol. Its IUPAC name is (2R)-2-[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]-2-(3,4-dichlorophenyl)acetaldehyde.

Molecular Properties

• Compound Name: (2R)-2-[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]-2-(3,4-dichlorophenyl)acetaldehyde
• PubChem CID: 167109871
• Molecular Formula: C19H18Cl2N4O4
• Molecular Weight: 437.28 g/mol
• Exact Mass: 436.07
• IUPAC Name: (2R)-2-[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]-2-(3,4-dichlorophenyl)acetaldehyde
• SMILES: C[C@@]1(O)[C@@H]([C@H](C=O)c2ccc(Cl)c(Cl)c2)O[C@@H](n2ccc3c(N)ncnc32)[C@@H]1O
• InChI: InChI=1S/C19H18Cl2N4O4/c1-19(28)14(27)18(25-5-4-10-16(22)23-8-24-17(10)25)29-15(19)11(7-26)9-2-3-12(20)13(21)6-9/h2-8,11,14-15,18,27-28H,1H3,(H2,22,23,24)/t11-,14+,15-,18-,19+/m1/s1
• InChIKey: VLUOAZCPTLNOBT-OVBCXQRJSA-N
• XLogP: 2.31
• TPSA: 123.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.28
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]-2-(3,4-dichlorophenyl)acetaldehyde?

The IUPAC name of (2R)-2-[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]-2-(3,4-dichlorophenyl)acetaldehyde (CID 167109871) is (2R)-2-[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]-2-(3,4-dichlorophenyl)acetaldehyde.

What is the SMILES notation for (2R)-2-[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]-2-(3,4-dichlorophenyl)acetaldehyde?

The canonical SMILES for (2R)-2-[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]-2-(3,4-dichlorophenyl)acetaldehyde is C[C@@]1(O)[C@@H]([C@H](C=O)c2ccc(Cl)c(Cl)c2)O[C@@H](n2ccc3c(N)ncnc32)[C@@H]1O.

What is the InChIKey of (2R)-2-[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]-2-(3,4-dichlorophenyl)acetaldehyde?

The InChIKey is VLUOAZCPTLNOBT-OVBCXQRJSA-N. The full InChI is InChI=1S/C19H18Cl2N4O4/c1-19(28)14(27)18(25-5-4-10-16(22)23-8-24-17(10)25)29-15(19)11(7-26)9-2-3-12(20)13(21)6-9/h2-8,11,14-15,18,27-28H,1H3,(H2,22,23,24)/t11-,14+,15-,18-,19+/m1/s1.

What are the key properties of (2R)-2-[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]-2-(3,4-dichlorophenyl)acetaldehyde?

(2R)-2-[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]-2-(3,4-dichlorophenyl)acetaldehyde has a molecular weight of 437.28 g/mol, XLogP of 2.31, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]-2-(3,4-dichlorophenyl)acetaldehyde is sourced from PubChem (CID 167109871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).