S-[2-[[(2S,3R,4R,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-4-methoxy-3-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate

C25H41BrN3O9PS2 — CID 89321655

IUPACS-[2-[[(2S,3R,4R,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-4-methoxy-3-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
SMILESCO[C@@H]1[C@H](C)[C@@H](COP(=O)(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)O[C@H]1n1cc(Br)c(N)nc1=O
InChIInChI=1S/C25H41BrN3O9PS2/c1-15-17(38-20(18(15)34-8)29-13-16(26)19(27)28-23(29)32)14-37-39(33,35-9-11-40-21(30)24(2,3)4)36-10-12-41-22(31)25(5,6)7/h13,15,17-18,20H,9-12,14H2,1-8H3,(H2,27,28,32)/t15-,17-,18-,20-/m1/s1
InChIKeyZEEGLSSEDYDSPX-DLVXIWMQSA-N
MW702.63 g/mol
LogP4.91
Rot. Bonds13

About S-[2-[[(2S,3R,4R,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-4-methoxy-3-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate

S-[2-[[(2S,3R,4R,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-4-methoxy-3-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate (PubChem CID 89321655) has the molecular formula C25H41BrN3O9PS2 and a molecular weight of 702.63 g/mol. Its IUPAC name is S-[2-[[(2S,3R,4R,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-4-methoxy-3-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-[2-[[(2S,3R,4R,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-4-methoxy-3-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
PubChem CID89321655
Molecular FormulaC25H41BrN3O9PS2
Molecular Weight702.63 g/mol
Exact Mass701.12
IUPAC NameS-[2-[[(2S,3R,4R,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-4-methoxy-3-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
SMILESCO[C@@H]1[C@H](C)[C@@H](COP(=O)(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)O[C@H]1n1cc(Br)c(N)nc1=O
InChIInChI=1S/C25H41BrN3O9PS2/c1-15-17(38-20(18(15)34-8)29-13-16(26)19(27)28-23(29)32)14-37-39(33,35-9-11-40-21(30)24(2,3)4)36-10-12-41-22(31)25(5,6)7/h13,15,17-18,20H,9-12,14H2,1-8H3,(H2,27,28,32)/t15-,17-,18-,20-/m1/s1
InChIKeyZEEGLSSEDYDSPX-DLVXIWMQSA-N
XLogP4.91
TPSA158.27 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.63
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[2-[[(2S,3R,4R,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-4-methoxy-3-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate with MolForge

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Related Compounds

S-[2-[[5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 23518361
S-[2-[[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 5274663
[5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 21322743
S-[2-[[(3R)-2-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2,3-dihydrofuran-5-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 166164269
S-[2-[[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 58732333
[[(2R,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 87535753
[[(2R,3S,4R,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 10218447
4-amino-1-[(2R,3R,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]-5-bromopyrimidin-2-one
CID 57305271
S-[2-[[5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 11679069
S-[2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 123718178
S-[2-[[(2R,3R,4R)-5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 46872255
4-amino-5-bromo-1-[(2R)-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 118151131

Frequently Asked Questions

What is the IUPAC name of S-[2-[[(2S,3R,4R,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-4-methoxy-3-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?
The IUPAC name of S-[2-[[(2S,3R,4R,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-4-methoxy-3-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate (CID 89321655) is S-[2-[[(2S,3R,4R,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-4-methoxy-3-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate.
What is the SMILES notation for S-[2-[[(2S,3R,4R,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-4-methoxy-3-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?
The canonical SMILES for S-[2-[[(2S,3R,4R,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-4-methoxy-3-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate is CO[C@@H]1[C@H](C)[C@@H](COP(=O)(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)O[C@H]1n1cc(Br)c(N)nc1=O.
What is the InChIKey of S-[2-[[(2S,3R,4R,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-4-methoxy-3-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?
The InChIKey is ZEEGLSSEDYDSPX-DLVXIWMQSA-N. The full InChI is InChI=1S/C25H41BrN3O9PS2/c1-15-17(38-20(18(15)34-8)29-13-16(26)19(27)28-23(29)32)14-37-39(33,35-9-11-40-21(30)24(2,3)4)36-10-12-41-22(31)25(5,6)7/h13,15,17-18,20H,9-12,14H2,1-8H3,(H2,27,28,32)/t15-,17-,18-,20-/m1/s1.
What are the key properties of S-[2-[[(2S,3R,4R,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-4-methoxy-3-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?
S-[2-[[(2S,3R,4R,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-4-methoxy-3-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate has a molecular weight of 702.63 g/mol, XLogP of 4.91, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[(2S,3R,4R,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-4-methoxy-3-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 89321655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).