ditert-butyl 2-[5-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]pent-4-ynoylamino]butanedioate

C26H37N3O10 — CID 118488815

About ditert-butyl 2-[5-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]pent-4-ynoylamino]butanedioate

ditert-butyl 2-[5-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]pent-4-ynoylamino]butanedioate (PubChem CID 118488815) has the molecular formula C26H37N3O10 and a molecular weight of 551.59 g/mol. Its IUPAC name is ditert-butyl 2-[5-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]pent-4-ynoylamino]butanedioate.

Molecular Properties

• Compound Name: ditert-butyl 2-[5-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]pent-4-ynoylamino]butanedioate
• PubChem CID: 118488815
• Molecular Formula: C26H37N3O10
• Molecular Weight: 551.59 g/mol
• Exact Mass: 551.25
• IUPAC Name: ditert-butyl 2-[5-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]pent-4-ynoylamino]butanedioate
• SMILES: CC(C)(C)OC(=O)CC(NC(=O)CCC#Cc1cn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C26H37N3O10/c1-25(2,3)38-21(33)11-16(23(35)39-26(4,5)6)27-19(32)10-8-7-9-15-13-29(24(36)28-22(15)34)20-12-17(31)18(14-30)37-20/h13,16-18,20,30-31H,8,10-12,14H2,1-6H3,(H,27,32)(H,28,34,36)/t16?,17-,18-,20-/m1/s1
• InChIKey: QVRIFTJPEBRADQ-HFGOSGJMSA-N
• XLogP: -0.13
• TPSA: 186.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.59
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[5-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]pent-4-ynoylamino]butanedioate?

The IUPAC name of ditert-butyl 2-[5-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]pent-4-ynoylamino]butanedioate (CID 118488815) is ditert-butyl 2-[5-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]pent-4-ynoylamino]butanedioate.

What is the SMILES notation for ditert-butyl 2-[5-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]pent-4-ynoylamino]butanedioate?

The canonical SMILES for ditert-butyl 2-[5-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]pent-4-ynoylamino]butanedioate is CC(C)(C)OC(=O)CC(NC(=O)CCC#Cc1cn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O)C(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl 2-[5-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]pent-4-ynoylamino]butanedioate?

The InChIKey is QVRIFTJPEBRADQ-HFGOSGJMSA-N. The full InChI is InChI=1S/C26H37N3O10/c1-25(2,3)38-21(33)11-16(23(35)39-26(4,5)6)27-19(32)10-8-7-9-15-13-29(24(36)28-22(15)34)20-12-17(31)18(14-30)37-20/h13,16-18,20,30-31H,8,10-12,14H2,1-6H3,(H,27,32)(H,28,34,36)/t16?,17-,18-,20-/m1/s1.

What are the key properties of ditert-butyl 2-[5-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]pent-4-ynoylamino]butanedioate?

ditert-butyl 2-[5-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]pent-4-ynoylamino]butanedioate has a molecular weight of 551.59 g/mol, XLogP of -0.13, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 2-[5-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]pent-4-ynoylamino]butanedioate is sourced from PubChem (CID 118488815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).