ethyl 2-[5-[4-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynoylamino]oxyacetate

C20H28N5O16P3 — CID 59336639

About ethyl 2-[5-[4-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynoylamino]oxyacetate

ethyl 2-[5-[4-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynoylamino]oxyacetate (PubChem CID 59336639) has the molecular formula C20H28N5O16P3 and a molecular weight of 687.38 g/mol. Its IUPAC name is ethyl 2-[5-[4-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynoylamino]oxyacetate.

Molecular Properties

• Compound Name: ethyl 2-[5-[4-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynoylamino]oxyacetate
• PubChem CID: 59336639
• Molecular Formula: C20H28N5O16P3
• Molecular Weight: 687.38 g/mol
• Exact Mass: 687.07
• IUPAC Name: ethyl 2-[5-[4-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynoylamino]oxyacetate
• SMILES: CCOC(=O)CONC(=O)CCC#Cc1cn(C2CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c2ncnc(N)c12
• InChI: InChI=1S/C20H28N5O16P3/c1-2-36-17(28)10-37-24-15(27)6-4-3-5-12-8-25(20-18(12)19(21)22-11-23-20)16-7-13(26)14(39-16)9-38-43(32,33)41-44(34,35)40-42(29,30)31/h8,11,13-14,16,26H,2,4,6-7,9-10H2,1H3,(H,24,27)(H,32,33)(H,34,35)(H2,21,22,23)(H2,29,30,31)
• InChIKey: MDBMIUOJESVDBL-UHFFFAOYSA-N
• XLogP: -0.25
• TPSA: 310.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	687.38
LogP ≤ 5	-0.25
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[4-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynoylamino]oxyacetate?

The IUPAC name of ethyl 2-[5-[4-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynoylamino]oxyacetate (CID 59336639) is ethyl 2-[5-[4-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynoylamino]oxyacetate.

What is the SMILES notation for ethyl 2-[5-[4-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynoylamino]oxyacetate?

The canonical SMILES for ethyl 2-[5-[4-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynoylamino]oxyacetate is CCOC(=O)CONC(=O)CCC#Cc1cn(C2CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c2ncnc(N)c12.

What is the InChIKey of ethyl 2-[5-[4-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynoylamino]oxyacetate?

The InChIKey is MDBMIUOJESVDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N5O16P3/c1-2-36-17(28)10-37-24-15(27)6-4-3-5-12-8-25(20-18(12)19(21)22-11-23-20)16-7-13(26)14(39-16)9-38-43(32,33)41-44(34,35)40-42(29,30)31/h8,11,13-14,16,26H,2,4,6-7,9-10H2,1H3,(H,24,27)(H,32,33)(H,34,35)(H2,21,22,23)(H2,29,30,31).

What are the key properties of ethyl 2-[5-[4-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynoylamino]oxyacetate?

ethyl 2-[5-[4-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynoylamino]oxyacetate has a molecular weight of 687.38 g/mol, XLogP of -0.25, 14 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-[4-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynoylamino]oxyacetate is sourced from PubChem (CID 59336639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).