[(1R)-1-phenylethyl] 2-[[(3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-hydroxy-3H-1,3,2-thiazaphosphol-2-ium-4-carboxylate

C23H28N6O8PS+ — CID 123586428

IUPAC[(1R)-1-phenylethyl] 2-[[(3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-hydroxy-3H-1,3,2-thiazaphosphol-2-ium-4-carboxylate
SMILESCOc1nc(N)nc2c1ncn2[C@@H]1OC(CO[P+]2(O)NC(C(=O)O[C@H](C)c3ccccc3)=CS2)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C23H28N6O8PS/c1-12(13-7-5-4-6-8-13)36-20(31)14-10-39-38(33,28-14)35-9-15-17(30)23(2,32)21(37-15)29-11-25-16-18(29)26-22(24)27-19(16)34-3/h4-8,10-12,15,17,21,28,30,32-33H,9H2,1-3H3,(H2,24,26,27)/q+1/t12-,15?,17-,21-,23-,38?/m1/s1
InChIKeyUGBOENZTNRNKNP-YXSSDVRQSA-N
MW579.55 g/mol
LogP1.60
Rot. Bonds8

About [(1R)-1-phenylethyl] 2-[[(3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-hydroxy-3H-1,3,2-thiazaphosphol-2-ium-4-carboxylate

[(1R)-1-phenylethyl] 2-[[(3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-hydroxy-3H-1,3,2-thiazaphosphol-2-ium-4-carboxylate (PubChem CID 123586428) has the molecular formula C23H28N6O8PS+ and a molecular weight of 579.55 g/mol. Its IUPAC name is [(1R)-1-phenylethyl] 2-[[(3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-hydroxy-3H-1,3,2-thiazaphosphol-2-ium-4-carboxylate.

Molecular Properties

Compound Name[(1R)-1-phenylethyl] 2-[[(3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-hydroxy-3H-1,3,2-thiazaphosphol-2-ium-4-carboxylate
PubChem CID123586428
Molecular FormulaC23H28N6O8PS+
Molecular Weight579.55 g/mol
Exact Mass579.14
IUPAC Name[(1R)-1-phenylethyl] 2-[[(3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-hydroxy-3H-1,3,2-thiazaphosphol-2-ium-4-carboxylate
SMILESCOc1nc(N)nc2c1ncn2[C@@H]1OC(CO[P+]2(O)NC(C(=O)O[C@H](C)c3ccccc3)=CS2)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C23H28N6O8PS/c1-12(13-7-5-4-6-8-13)36-20(31)14-10-39-38(33,28-14)35-9-15-17(30)23(2,32)21(37-15)29-11-25-16-18(29)26-22(24)27-19(16)34-3/h4-8,10-12,15,17,21,28,30,32-33H,9H2,1-3H3,(H2,24,26,27)/q+1/t12-,15?,17-,21-,23-,38?/m1/s1
InChIKeyUGBOENZTNRNKNP-YXSSDVRQSA-N
XLogP1.60
TPSA196.33 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.55
LogP ≤ 51.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(1R)-1-phenylethyl] 2-[[(3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-hydroxy-3H-1,3,2-thiazaphosphol-2-ium-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(1S)-1-phenylethyl] (2R)-2-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-thiazaphospholidine-4-carboxylate
CID 90383051
[(1S)-1-phenylethyl] 2-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-thiazaphospholidine-4-carboxylate
CID 90399139
[(1R)-1-phenylethyl] (2R,4R)-2-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-thiazaphosphinane-4-carboxylate
CID 90382919
[(1R)-1-phenylethyl] (4R)-2-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-thiazaphosphinane-4-carboxylate
CID 90399142
[(1S)-1-phenylethyl] 2-[[(3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-thiazaphosphinane-4-carboxylate
CID 90381088
[(1S)-1-phenylethyl] (2S)-2-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-thiazaphosphinane-4-carboxylate
CID 90382832
[(1R)-1-phenylethyl] (2S,4S)-2-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-thiazaphosphinane-4-carboxylate
CID 90383052
1-phenylethyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 75232906
(2R,3R,4R,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(methoxymethyl)-3-methyloxolane-3,4-diol
CID 137381020
[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[3-amino-4-(1-phenylethoxy)butyl]sulfanyl-oxophosphanium
CID 123516082
propan-2-yl 2-[[[(2R,3S,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]-3-phenylpropanoate
CID 58455345
(2R,3S,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58455338

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenylethyl] 2-[[(3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-hydroxy-3H-1,3,2-thiazaphosphol-2-ium-4-carboxylate?
The IUPAC name of [(1R)-1-phenylethyl] 2-[[(3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-hydroxy-3H-1,3,2-thiazaphosphol-2-ium-4-carboxylate (CID 123586428) is [(1R)-1-phenylethyl] 2-[[(3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-hydroxy-3H-1,3,2-thiazaphosphol-2-ium-4-carboxylate.
What is the SMILES notation for [(1R)-1-phenylethyl] 2-[[(3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-hydroxy-3H-1,3,2-thiazaphosphol-2-ium-4-carboxylate?
The canonical SMILES for [(1R)-1-phenylethyl] 2-[[(3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-hydroxy-3H-1,3,2-thiazaphosphol-2-ium-4-carboxylate is COc1nc(N)nc2c1ncn2[C@@H]1OC(CO[P+]2(O)NC(C(=O)O[C@H](C)c3ccccc3)=CS2)[C@@H](O)[C@@]1(C)O.
What is the InChIKey of [(1R)-1-phenylethyl] 2-[[(3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-hydroxy-3H-1,3,2-thiazaphosphol-2-ium-4-carboxylate?
The InChIKey is UGBOENZTNRNKNP-YXSSDVRQSA-N. The full InChI is InChI=1S/C23H28N6O8PS/c1-12(13-7-5-4-6-8-13)36-20(31)14-10-39-38(33,28-14)35-9-15-17(30)23(2,32)21(37-15)29-11-25-16-18(29)26-22(24)27-19(16)34-3/h4-8,10-12,15,17,21,28,30,32-33H,9H2,1-3H3,(H2,24,26,27)/q+1/t12-,15?,17-,21-,23-,38?/m1/s1.
What are the key properties of [(1R)-1-phenylethyl] 2-[[(3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-hydroxy-3H-1,3,2-thiazaphosphol-2-ium-4-carboxylate?
[(1R)-1-phenylethyl] 2-[[(3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-hydroxy-3H-1,3,2-thiazaphosphol-2-ium-4-carboxylate has a molecular weight of 579.55 g/mol, XLogP of 1.60, 8 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-phenylethyl] 2-[[(3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-hydroxy-3H-1,3,2-thiazaphosphol-2-ium-4-carboxylate is sourced from PubChem (CID 123586428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).