S-[2-[[(2R,4R,5R)-5-(2-amino-6-methoxy-4,5-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate

C25H37N6O9PS — CID 118550516

IUPACS-[2-[[(2R,4R,5R)-5-(2-amino-6-methoxy-4,5-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
SMILESCOC1=NC(N)=NC2C1N=CN2[C@@H]1O[C@H](COP(=O)(NCc2ccccc2)OCCSC(=O)C(C)(C)CO)C(O)[C@H]1O
InChIInChI=1S/C25H37N6O9PS/c1-25(2,13-32)23(35)42-10-9-38-41(36,28-11-15-7-5-4-6-8-15)39-12-16-18(33)19(34)22(40-16)31-14-27-17-20(31)29-24(26)30-21(17)37-3/h4-8,14,16-20,22,32-34H,9-13H2,1-3H3,(H2,26,29)(H,28,36)/t16-,17?,18?,19-,20?,22-,41?/m1/s1
InChIKeyPMNQHLQNFOICTG-XGMFPLQMSA-N
MW628.65 g/mol
LogP0.05
Rot. Bonds13

About S-[2-[[(2R,4R,5R)-5-(2-amino-6-methoxy-4,5-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate

S-[2-[[(2R,4R,5R)-5-(2-amino-6-methoxy-4,5-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate (PubChem CID 118550516) has the molecular formula C25H37N6O9PS and a molecular weight of 628.65 g/mol. Its IUPAC name is S-[2-[[(2R,4R,5R)-5-(2-amino-6-methoxy-4,5-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-[2-[[(2R,4R,5R)-5-(2-amino-6-methoxy-4,5-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
PubChem CID118550516
Molecular FormulaC25H37N6O9PS
Molecular Weight628.65 g/mol
Exact Mass628.21
IUPAC NameS-[2-[[(2R,4R,5R)-5-(2-amino-6-methoxy-4,5-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
SMILESCOC1=NC(N)=NC2C1N=CN2[C@@H]1O[C@H](COP(=O)(NCc2ccccc2)OCCSC(=O)C(C)(C)CO)C(O)[C@H]1O
InChIInChI=1S/C25H37N6O9PS/c1-25(2,13-32)23(35)42-10-9-38-41(36,28-11-15-7-5-4-6-8-15)39-12-16-18(33)19(34)22(40-16)31-14-27-17-20(31)29-24(26)30-21(17)37-3/h4-8,14,16-20,22,32-34H,9-13H2,1-3H3,(H2,26,29)(H,28,36)/t16-,17?,18?,19-,20?,22-,41?/m1/s1
InChIKeyPMNQHLQNFOICTG-XGMFPLQMSA-N
XLogP0.05
TPSA210.12 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.65
LogP ≤ 50.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

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'}

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Related Compounds

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-[[(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-[[(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)-[[(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-[[(2R,3R,5S)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
CID 90397399
S-[2-[[(2R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
CID 173466591
S-[2-[[(2R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
CID 88884541
S-[2-[[5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
CID 59844490
S-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
CID 136980548
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
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

Frequently Asked Questions

What is the IUPAC name of S-[2-[[(2R,4R,5R)-5-(2-amino-6-methoxy-4,5-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?
The IUPAC name of S-[2-[[(2R,4R,5R)-5-(2-amino-6-methoxy-4,5-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate (CID 118550516) is S-[2-[[(2R,4R,5R)-5-(2-amino-6-methoxy-4,5-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate.
What is the SMILES notation for S-[2-[[(2R,4R,5R)-5-(2-amino-6-methoxy-4,5-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?
The canonical SMILES for S-[2-[[(2R,4R,5R)-5-(2-amino-6-methoxy-4,5-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate is COC1=NC(N)=NC2C1N=CN2[C@@H]1O[C@H](COP(=O)(NCc2ccccc2)OCCSC(=O)C(C)(C)CO)C(O)[C@H]1O.
What is the InChIKey of S-[2-[[(2R,4R,5R)-5-(2-amino-6-methoxy-4,5-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?
The InChIKey is PMNQHLQNFOICTG-XGMFPLQMSA-N. The full InChI is InChI=1S/C25H37N6O9PS/c1-25(2,13-32)23(35)42-10-9-38-41(36,28-11-15-7-5-4-6-8-15)39-12-16-18(33)19(34)22(40-16)31-14-27-17-20(31)29-24(26)30-21(17)37-3/h4-8,14,16-20,22,32-34H,9-13H2,1-3H3,(H2,26,29)(H,28,36)/t16-,17?,18?,19-,20?,22-,41?/m1/s1.
What are the key properties of S-[2-[[(2R,4R,5R)-5-(2-amino-6-methoxy-4,5-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?
S-[2-[[(2R,4R,5R)-5-(2-amino-6-methoxy-4,5-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate has a molecular weight of 628.65 g/mol, XLogP of 0.05, 13 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[(2R,4R,5R)-5-(2-amino-6-methoxy-4,5-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate is sourced from PubChem (CID 118550516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).