[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-[(4-methoxyphenyl)methylsulfanyl]phosphinic acid

C18H22N5O5PS — CID 155077532

IUPAC[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-[(4-methoxyphenyl)methylsulfanyl]phosphinic acid
SMILESCOc1ccc(CSP(=O)(O)OC[C@@H]2CC[C@H](n3cnc4c(N)ncnc43)O2)cc1
InChIInChI=1S/C18H22N5O5PS/c1-26-13-4-2-12(3-5-13)9-30-29(24,25)27-8-14-6-7-15(28-14)23-11-22-16-17(19)20-10-21-18(16)23/h2-5,10-11,14-15H,6-9H2,1H3,(H,24,25)(H2,19,20,21)/t14-,15+/m0/s1
InChIKeyAOPCKYILDSAKPA-LSDHHAIUSA-N
MW451.45 g/mol
LogP3.15
Rot. Bonds8

About [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-[(4-methoxyphenyl)methylsulfanyl]phosphinic acid

[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-[(4-methoxyphenyl)methylsulfanyl]phosphinic acid (PubChem CID 155077532) has the molecular formula C18H22N5O5PS and a molecular weight of 451.45 g/mol. Its IUPAC name is [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-[(4-methoxyphenyl)methylsulfanyl]phosphinic acid.

Molecular Properties

Compound Name[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-[(4-methoxyphenyl)methylsulfanyl]phosphinic acid
PubChem CID155077532
Molecular FormulaC18H22N5O5PS
Molecular Weight451.45 g/mol
Exact Mass451.11
IUPAC Name[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-[(4-methoxyphenyl)methylsulfanyl]phosphinic acid
SMILESCOc1ccc(CSP(=O)(O)OC[C@@H]2CC[C@H](n3cnc4c(N)ncnc43)O2)cc1
InChIInChI=1S/C18H22N5O5PS/c1-26-13-4-2-12(3-5-13)9-30-29(24,25)27-8-14-6-7-15(28-14)23-11-22-16-17(19)20-10-21-18(16)23/h2-5,10-11,14-15H,6-9H2,1H3,(H,24,25)(H2,19,20,21)/t14-,15+/m0/s1
InChIKeyAOPCKYILDSAKPA-LSDHHAIUSA-N
XLogP3.15
TPSA134.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-[(4-methoxyphenyl)methylsulfanyl]phosphinic acid with MolForge

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Launch Full Analysis

Related Compounds

9-[5-[(4-methoxyphenyl)methylsulfanylmethyl]oxolan-2-yl]purin-6-amine
CID 142801900
CID 131872177
CID 131872177
sodium [[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46176227
sodium [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] phosphate
CID 23689368
[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;butane;ethane;pentan-2-ol
CID 145362148
[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl methyl hydrogen phosphite
CID 138569278
[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphite;[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;methanol
CID 176553645
9-[(2R,5S)-5-[2-[amino(hydroxy)phosphinothioyl]oxyethyl]oxolan-2-yl]purin-6-amine
CID 163488341
[(5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol
CID 135258304
[(2S,5R)-5-[6-(2-methoxyethyl)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 155703606
[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxyphosphanylmethanol
CID 170179293
[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-N-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]phosphonamidic acid
CID 3003367

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-[(4-methoxyphenyl)methylsulfanyl]phosphinic acid?
The IUPAC name of [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-[(4-methoxyphenyl)methylsulfanyl]phosphinic acid (CID 155077532) is [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-[(4-methoxyphenyl)methylsulfanyl]phosphinic acid.
What is the SMILES notation for [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-[(4-methoxyphenyl)methylsulfanyl]phosphinic acid?
The canonical SMILES for [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-[(4-methoxyphenyl)methylsulfanyl]phosphinic acid is COc1ccc(CSP(=O)(O)OC[C@@H]2CC[C@H](n3cnc4c(N)ncnc43)O2)cc1.
What is the InChIKey of [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-[(4-methoxyphenyl)methylsulfanyl]phosphinic acid?
The InChIKey is AOPCKYILDSAKPA-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H22N5O5PS/c1-26-13-4-2-12(3-5-13)9-30-29(24,25)27-8-14-6-7-15(28-14)23-11-22-16-17(19)20-10-21-18(16)23/h2-5,10-11,14-15H,6-9H2,1H3,(H,24,25)(H2,19,20,21)/t14-,15+/m0/s1.
What are the key properties of [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-[(4-methoxyphenyl)methylsulfanyl]phosphinic acid?
[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-[(4-methoxyphenyl)methylsulfanyl]phosphinic acid has a molecular weight of 451.45 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-[(4-methoxyphenyl)methylsulfanyl]phosphinic acid is sourced from PubChem (CID 155077532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).