S-[2-[[(2S,3S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethylbutanethioate

C24H35N4O7PS — CID 88938342

IUPACS-[2-[[(2S,3S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethylbutanethioate
SMILESCCC(C)(C)C(=O)SCCOP(=O)(NCc1ccccc1)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)C[C@@H]1O
InChIInChI=1S/C24H35N4O7PS/c1-4-24(2,3)22(30)37-13-12-33-36(32,26-15-17-8-6-5-7-9-17)34-16-19-18(29)14-21(35-19)28-11-10-20(25)27-23(28)31/h5-11,18-19,21,29H,4,12-16H2,1-3H3,(H,26,32)(H2,25,27,31)/t18-,19-,21-,36?/m0/s1
InChIKeyDFTAXRXPIHTFPF-GQMGPUPRSA-N
MW554.61 g/mol
LogP3.10
Rot. Bonds13

About S-[2-[[(2S,3S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethylbutanethioate

S-[2-[[(2S,3S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethylbutanethioate (PubChem CID 88938342) has the molecular formula C24H35N4O7PS and a molecular weight of 554.61 g/mol. Its IUPAC name is S-[2-[[(2S,3S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethylbutanethioate.

Molecular Properties

Compound NameS-[2-[[(2S,3S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethylbutanethioate
PubChem CID88938342
Molecular FormulaC24H35N4O7PS
Molecular Weight554.61 g/mol
Exact Mass554.20
IUPAC NameS-[2-[[(2S,3S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethylbutanethioate
SMILESCCC(C)(C)C(=O)SCCOP(=O)(NCc1ccccc1)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)C[C@@H]1O
InChIInChI=1S/C24H35N4O7PS/c1-4-24(2,3)22(30)37-13-12-33-36(32,26-15-17-8-6-5-7-9-17)34-16-19-18(29)14-21(35-19)28-11-10-20(25)27-23(28)31/h5-11,18-19,21,29H,4,12-16H2,1-3H3,(H,26,32)(H2,25,27,31)/t18-,19-,21-,36?/m0/s1
InChIKeyDFTAXRXPIHTFPF-GQMGPUPRSA-N
XLogP3.10
TPSA155.00 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.61
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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,3S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethylbutanethioate with MolForge

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Related Compounds

S-[2-[[(3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
CID 88884526
S-[2-[[5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
CID 123535428
S-[2-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
CID 88943417
S-[2-[(benzylamino)-[[(2S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
CID 90399200
[(2R,3R,4R,5R)-4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[(benzylamino)-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxymethyl]-4-methyloxolan-3-yl] acetate;methane
CID 161422054
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[(benzylamino)-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate;methane
CID 160772007
[(3R,5R)-2-acetyloxy-3-(4-amino-2-oxopyrimidin-1-yl)-5-[[(benzylamino)-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxymethyl]-2-methylcyclopentyl] acetate
CID 89148883
S-[2-[(benzylamino)-[[(3R,4R,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate
CID 90397484
[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 624
S-[2-[(benzylamino)-[[(2R,4S)-3,4-dihydroxy-5-(4-methoxy-2-oxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
CID 173476051
S-[2-[(benzylamino)-[[(2R,4S)-3,4-dihydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate
CID 173466587
S-[2-[[(2R,3S,5R)-5-(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethylbutanethioate
CID 58519586

Frequently Asked Questions

What is the IUPAC name of S-[2-[[(2S,3S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethylbutanethioate?
The IUPAC name of S-[2-[[(2S,3S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethylbutanethioate (CID 88938342) is S-[2-[[(2S,3S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethylbutanethioate.
What is the SMILES notation for S-[2-[[(2S,3S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethylbutanethioate?
The canonical SMILES for S-[2-[[(2S,3S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethylbutanethioate is CCC(C)(C)C(=O)SCCOP(=O)(NCc1ccccc1)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)C[C@@H]1O.
What is the InChIKey of S-[2-[[(2S,3S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethylbutanethioate?
The InChIKey is DFTAXRXPIHTFPF-GQMGPUPRSA-N. The full InChI is InChI=1S/C24H35N4O7PS/c1-4-24(2,3)22(30)37-13-12-33-36(32,26-15-17-8-6-5-7-9-17)34-16-19-18(29)14-21(35-19)28-11-10-20(25)27-23(28)31/h5-11,18-19,21,29H,4,12-16H2,1-3H3,(H,26,32)(H2,25,27,31)/t18-,19-,21-,36?/m0/s1.
What are the key properties of S-[2-[[(2S,3S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethylbutanethioate?
S-[2-[[(2S,3S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethylbutanethioate has a molecular weight of 554.61 g/mol, XLogP of 3.10, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[(2S,3S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethylbutanethioate is sourced from PubChem (CID 88938342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).