2-[2-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]ethyldisulfanyl]ethyl N-[2-[(E)-(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate

C22H26F2N8O8S3 — CID 58608048

IUPAC2-[2-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]ethyldisulfanyl]ethyl N-[2-[(E)-(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate
SMILESNC(=S)N/N=C/c1ncccc1NC(=O)OCCSSCCOC(=O)Nc1ccn(C2OC(CO)C(O)C2(F)F)c(=O)n1
InChIInChI=1S/C22H26F2N8O8S3/c23-22(24)16(34)14(11-33)40-17(22)32-5-3-15(29-19(32)35)30-21(37)39-7-9-43-42-8-6-38-20(36)28-12-2-1-4-26-13(12)10-27-31-18(25)41/h1-5,10,14,16-17,33-34H,6-9,11H2,(H,28,36)(H3,25,31,41)(H,29,30,35,37)/b27-10+
InChIKeyZRDGXVAOHMRMHQ-YPXUMCKCSA-N
MW664.69 g/mol
LogP0.87
Rot. Bonds13

About 2-[2-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]ethyldisulfanyl]ethyl N-[2-[(E)-(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate

2-[2-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]ethyldisulfanyl]ethyl N-[2-[(E)-(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate (PubChem CID 58608048) has the molecular formula C22H26F2N8O8S3 and a molecular weight of 664.69 g/mol. Its IUPAC name is 2-[2-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]ethyldisulfanyl]ethyl N-[2-[(E)-(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate.

Molecular Properties

Compound Name2-[2-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]ethyldisulfanyl]ethyl N-[2-[(E)-(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate
PubChem CID58608048
Molecular FormulaC22H26F2N8O8S3
Molecular Weight664.69 g/mol
Exact Mass664.10
IUPAC Name2-[2-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]ethyldisulfanyl]ethyl N-[2-[(E)-(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate
SMILESNC(=S)N/N=C/c1ncccc1NC(=O)OCCSSCCOC(=O)Nc1ccn(C2OC(CO)C(O)C2(F)F)c(=O)n1
InChIInChI=1S/C22H26F2N8O8S3/c23-22(24)16(34)14(11-33)40-17(22)32-5-3-15(29-19(32)35)30-21(37)39-7-9-43-42-8-6-38-20(36)28-12-2-1-4-26-13(12)10-27-31-18(25)41/h1-5,10,14,16-17,33-34H,6-9,11H2,(H,28,36)(H3,25,31,41)(H,29,30,35,37)/b27-10+
InChIKeyZRDGXVAOHMRMHQ-YPXUMCKCSA-N
XLogP0.87
TPSA224.54 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500664.69
LogP ≤ 50.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]ethyldisulfanyl]ethyl N-[2-[(E)-(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate?
The IUPAC name of 2-[2-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]ethyldisulfanyl]ethyl N-[2-[(E)-(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate (CID 58608048) is 2-[2-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]ethyldisulfanyl]ethyl N-[2-[(E)-(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate.
What is the SMILES notation for 2-[2-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]ethyldisulfanyl]ethyl N-[2-[(E)-(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate?
The canonical SMILES for 2-[2-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]ethyldisulfanyl]ethyl N-[2-[(E)-(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate is NC(=S)N/N=C/c1ncccc1NC(=O)OCCSSCCOC(=O)Nc1ccn(C2OC(CO)C(O)C2(F)F)c(=O)n1.
What is the InChIKey of 2-[2-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]ethyldisulfanyl]ethyl N-[2-[(E)-(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate?
The InChIKey is ZRDGXVAOHMRMHQ-YPXUMCKCSA-N. The full InChI is InChI=1S/C22H26F2N8O8S3/c23-22(24)16(34)14(11-33)40-17(22)32-5-3-15(29-19(32)35)30-21(37)39-7-9-43-42-8-6-38-20(36)28-12-2-1-4-26-13(12)10-27-31-18(25)41/h1-5,10,14,16-17,33-34H,6-9,11H2,(H,28,36)(H3,25,31,41)(H,29,30,35,37)/b27-10+.
What are the key properties of 2-[2-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]ethyldisulfanyl]ethyl N-[2-[(E)-(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate?
2-[2-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]ethyldisulfanyl]ethyl N-[2-[(E)-(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate has a molecular weight of 664.69 g/mol, XLogP of 0.87, 13 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]ethyldisulfanyl]ethyl N-[2-[(E)-(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate is sourced from PubChem (CID 58608048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).