3-[2-[3-[3-[2-[[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-2-oxoethoxy]-3-hydroxypropyl]imino-2-methylbutyl]sulfanylcyclobutyl]sulfanyl-2-(propan-2-ylamino)propanoic acid

C29H45F2N5O9S2 — CID 123461593

About 3-[2-[3-[3-[2-[[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-2-oxoethoxy]-3-hydroxypropyl]imino-2-methylbutyl]sulfanylcyclobutyl]sulfanyl-2-(propan-2-ylamino)propanoic acid

3-[2-[3-[3-[2-[[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-2-oxoethoxy]-3-hydroxypropyl]imino-2-methylbutyl]sulfanylcyclobutyl]sulfanyl-2-(propan-2-ylamino)propanoic acid (PubChem CID 123461593) has the molecular formula C29H45F2N5O9S2 and a molecular weight of 709.83 g/mol. Its IUPAC name is 3-[2-[3-[3-[2-[[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-2-oxoethoxy]-3-hydroxypropyl]imino-2-methylbutyl]sulfanylcyclobutyl]sulfanyl-2-(propan-2-ylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[3-[3-[2-[[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-2-oxoethoxy]-3-hydroxypropyl]imino-2-methylbutyl]sulfanylcyclobutyl]sulfanyl-2-(propan-2-ylamino)propanoic acid
• PubChem CID: 123461593
• Molecular Formula: C29H45F2N5O9S2
• Molecular Weight: 709.83 g/mol
• Exact Mass: 709.26
• IUPAC Name: 3-[2-[3-[3-[2-[[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-2-oxoethoxy]-3-hydroxypropyl]imino-2-methylbutyl]sulfanylcyclobutyl]sulfanyl-2-(propan-2-ylamino)propanoic acid
• SMILES: C/C(=N\CCC(O)OCC(=O)OCC1OC(n2ccc(N)nc2=O)C(F)(F)C1O)C(C)CSC1CCC1SCC(NC(C)C)C(=O)O
• InChI: InChI=1S/C29H45F2N5O9S2/c1-15(2)34-18(26(40)41)14-47-21-6-5-20(21)46-13-16(3)17(4)33-9-7-23(37)44-12-24(38)43-11-19-25(39)29(30,31)27(45-19)36-10-8-22(32)35-28(36)42/h8,10,15-16,18-21,23,25,27,34,37,39H,5-7,9,11-14H2,1-4H3,(H,40,41)(H2,32,35,42)/b33-17+
• InChIKey: YQGVSPDIRDKCRQ-ATZGPIRCSA-N
• XLogP: 1.53
• TPSA: 207.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.83
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[3-[2-[[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-2-oxoethoxy]-3-hydroxypropyl]imino-2-methylbutyl]sulfanylcyclobutyl]sulfanyl-2-(propan-2-ylamino)propanoic acid?

The IUPAC name of 3-[2-[3-[3-[2-[[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-2-oxoethoxy]-3-hydroxypropyl]imino-2-methylbutyl]sulfanylcyclobutyl]sulfanyl-2-(propan-2-ylamino)propanoic acid (CID 123461593) is 3-[2-[3-[3-[2-[[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-2-oxoethoxy]-3-hydroxypropyl]imino-2-methylbutyl]sulfanylcyclobutyl]sulfanyl-2-(propan-2-ylamino)propanoic acid.

What is the SMILES notation for 3-[2-[3-[3-[2-[[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-2-oxoethoxy]-3-hydroxypropyl]imino-2-methylbutyl]sulfanylcyclobutyl]sulfanyl-2-(propan-2-ylamino)propanoic acid?

The canonical SMILES for 3-[2-[3-[3-[2-[[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-2-oxoethoxy]-3-hydroxypropyl]imino-2-methylbutyl]sulfanylcyclobutyl]sulfanyl-2-(propan-2-ylamino)propanoic acid is C/C(=N\CCC(O)OCC(=O)OCC1OC(n2ccc(N)nc2=O)C(F)(F)C1O)C(C)CSC1CCC1SCC(NC(C)C)C(=O)O.

What is the InChIKey of 3-[2-[3-[3-[2-[[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-2-oxoethoxy]-3-hydroxypropyl]imino-2-methylbutyl]sulfanylcyclobutyl]sulfanyl-2-(propan-2-ylamino)propanoic acid?

The InChIKey is YQGVSPDIRDKCRQ-ATZGPIRCSA-N. The full InChI is InChI=1S/C29H45F2N5O9S2/c1-15(2)34-18(26(40)41)14-47-21-6-5-20(21)46-13-16(3)17(4)33-9-7-23(37)44-12-24(38)43-11-19-25(39)29(30,31)27(45-19)36-10-8-22(32)35-28(36)42/h8,10,15-16,18-21,23,25,27,34,37,39H,5-7,9,11-14H2,1-4H3,(H,40,41)(H2,32,35,42)/b33-17+.

What are the key properties of 3-[2-[3-[3-[2-[[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-2-oxoethoxy]-3-hydroxypropyl]imino-2-methylbutyl]sulfanylcyclobutyl]sulfanyl-2-(propan-2-ylamino)propanoic acid?

3-[2-[3-[3-[2-[[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-2-oxoethoxy]-3-hydroxypropyl]imino-2-methylbutyl]sulfanylcyclobutyl]sulfanyl-2-(propan-2-ylamino)propanoic acid has a molecular weight of 709.83 g/mol, XLogP of 1.53, 19 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[3-[2-[[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-2-oxoethoxy]-3-hydroxypropyl]imino-2-methylbutyl]sulfanylcyclobutyl]sulfanyl-2-(propan-2-ylamino)propanoic acid is sourced from PubChem (CID 123461593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).