ethyl 3-[4-amino-7-[(4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxopropanoate

C17H22N4O7 — CID 91189542

About ethyl 3-[4-amino-7-[(4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxopropanoate

ethyl 3-[4-amino-7-[(4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxopropanoate (PubChem CID 91189542) has the molecular formula C17H22N4O7 and a molecular weight of 394.38 g/mol. Its IUPAC name is ethyl 3-[4-amino-7-[(4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxopropanoate.

Molecular Properties

• Compound Name: ethyl 3-[4-amino-7-[(4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxopropanoate
• PubChem CID: 91189542
• Molecular Formula: C17H22N4O7
• Molecular Weight: 394.38 g/mol
• Exact Mass: 394.15
• IUPAC Name: ethyl 3-[4-amino-7-[(4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxopropanoate
• SMILES: CCOC(=O)CC(=O)c1cn(C2O[C@H](CO)[C@@H](O)C2(C)O)c2ncnc(N)c12
• InChI: InChI=1S/C17H22N4O7/c1-3-27-11(24)4-9(23)8-5-21(15-12(8)14(18)19-7-20-15)16-17(2,26)13(25)10(6-22)28-16/h5,7,10,13,16,22,25-26H,3-4,6H2,1-2H3,(H2,18,19,20)/t10-,13-,16?,17?/m1/s1
• InChIKey: OVEPWTZSJYAZHO-YZOUICKUSA-N
• XLogP: -0.85
• TPSA: 170.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.38
LogP ≤ 5	-0.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-amino-7-[(4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxopropanoate?

The IUPAC name of ethyl 3-[4-amino-7-[(4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxopropanoate (CID 91189542) is ethyl 3-[4-amino-7-[(4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxopropanoate.

What is the SMILES notation for ethyl 3-[4-amino-7-[(4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxopropanoate?

The canonical SMILES for ethyl 3-[4-amino-7-[(4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxopropanoate is CCOC(=O)CC(=O)c1cn(C2O[C@H](CO)[C@@H](O)C2(C)O)c2ncnc(N)c12.

What is the InChIKey of ethyl 3-[4-amino-7-[(4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxopropanoate?

The InChIKey is OVEPWTZSJYAZHO-YZOUICKUSA-N. The full InChI is InChI=1S/C17H22N4O7/c1-3-27-11(24)4-9(23)8-5-21(15-12(8)14(18)19-7-20-15)16-17(2,26)13(25)10(6-22)28-16/h5,7,10,13,16,22,25-26H,3-4,6H2,1-2H3,(H2,18,19,20)/t10-,13-,16?,17?/m1/s1.

What are the key properties of ethyl 3-[4-amino-7-[(4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxopropanoate?

ethyl 3-[4-amino-7-[(4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxopropanoate has a molecular weight of 394.38 g/mol, XLogP of -0.85, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-amino-7-[(4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxopropanoate is sourced from PubChem (CID 91189542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).