ethane;5-[4-(ethoxyamino)-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol

C19H28N4O5 — CID 143320779

About ethane;5-[4-(ethoxyamino)-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol

ethane;5-[4-(ethoxyamino)-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol (PubChem CID 143320779) has the molecular formula C19H28N4O5 and a molecular weight of 392.46 g/mol. Its IUPAC name is ethane;5-[4-(ethoxyamino)-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol.

Molecular Properties

• Compound Name: ethane;5-[4-(ethoxyamino)-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol
• PubChem CID: 143320779
• Molecular Formula: C19H28N4O5
• Molecular Weight: 392.46 g/mol
• Exact Mass: 392.21
• IUPAC Name: ethane;5-[4-(ethoxyamino)-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol
• SMILES: C#Cc1cn(C2OC(CO)C(O)C2(C)OC)c2ncnc(NOCC)c12.CC
• InChI: InChI=1S/C17H22N4O5.C2H6/c1-5-10-7-21(15-12(10)14(18-9-19-15)20-25-6-2)16-17(3,24-4)13(23)11(8-22)26-16;1-2/h1,7,9,11,13,16,22-23H,6,8H2,2-4H3,(H,18,19,20);1-2H3
• InChIKey: WOLLFXDCLDZXSJ-UHFFFAOYSA-N
• XLogP: 1.46
• TPSA: 110.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.46
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;5-[4-(ethoxyamino)-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol?

The IUPAC name of ethane;5-[4-(ethoxyamino)-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol (CID 143320779) is ethane;5-[4-(ethoxyamino)-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol.

What is the SMILES notation for ethane;5-[4-(ethoxyamino)-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol?

The canonical SMILES for ethane;5-[4-(ethoxyamino)-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol is C#Cc1cn(C2OC(CO)C(O)C2(C)OC)c2ncnc(NOCC)c12.CC.

What is the InChIKey of ethane;5-[4-(ethoxyamino)-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol?

The InChIKey is WOLLFXDCLDZXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5.C2H6/c1-5-10-7-21(15-12(10)14(18-9-19-15)20-25-6-2)16-17(3,24-4)13(23)11(8-22)26-16;1-2/h1,7,9,11,13,16,22-23H,6,8H2,2-4H3,(H,18,19,20);1-2H3.

What are the key properties of ethane;5-[4-(ethoxyamino)-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol?

ethane;5-[4-(ethoxyamino)-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol has a molecular weight of 392.46 g/mol, XLogP of 1.46, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;5-[4-(ethoxyamino)-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol is sourced from PubChem (CID 143320779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).