[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-methyloxolan-2-yl]methoxy-N-[(2R)-3,3-dimethyl-1-(2-methylpropanoyloxy)butan-2-yl]phosphonamidic acid

C23H38ClN6O7P — CID 134425142

IUPAC[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-methyloxolan-2-yl]methoxy-N-[(2R)-3,3-dimethyl-1-(2-methylpropanoyloxy)butan-2-yl]phosphonamidic acid
SMILESCCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)N[C@@H](COC(=O)C(C)C)C(C)(C)C)C[C@@]1(C)Cl
InChIInChI=1S/C23H38ClN6O7P/c1-8-34-18-16-17(27-21(25)28-18)30(12-26-16)20-23(7,24)9-14(37-20)10-36-38(32,33)29-15(22(4,5)6)11-35-19(31)13(2)3/h12-15,20H,8-11H2,1-7H3,(H2,25,27,28)(H2,29,32,33)/t14-,15-,20+,23+/m0/s1
InChIKeyJTBQOVMWRQJTTQ-VNDCGHBJSA-N
MW577.02 g/mol
LogP3.41
Rot. Bonds11

About [(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-methyloxolan-2-yl]methoxy-N-[(2R)-3,3-dimethyl-1-(2-methylpropanoyloxy)butan-2-yl]phosphonamidic acid

[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-methyloxolan-2-yl]methoxy-N-[(2R)-3,3-dimethyl-1-(2-methylpropanoyloxy)butan-2-yl]phosphonamidic acid (PubChem CID 134425142) has the molecular formula C23H38ClN6O7P and a molecular weight of 577.02 g/mol. Its IUPAC name is [(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-methyloxolan-2-yl]methoxy-N-[(2R)-3,3-dimethyl-1-(2-methylpropanoyloxy)butan-2-yl]phosphonamidic acid.

Molecular Properties

Compound Name[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-methyloxolan-2-yl]methoxy-N-[(2R)-3,3-dimethyl-1-(2-methylpropanoyloxy)butan-2-yl]phosphonamidic acid
PubChem CID134425142
Molecular FormulaC23H38ClN6O7P
Molecular Weight577.02 g/mol
Exact Mass576.22
IUPAC Name[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-methyloxolan-2-yl]methoxy-N-[(2R)-3,3-dimethyl-1-(2-methylpropanoyloxy)butan-2-yl]phosphonamidic acid
SMILESCCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)N[C@@H](COC(=O)C(C)C)C(C)(C)C)C[C@@]1(C)Cl
InChIInChI=1S/C23H38ClN6O7P/c1-8-34-18-16-17(27-21(25)28-18)30(12-26-16)20-23(7,24)9-14(37-20)10-36-38(32,33)29-15(22(4,5)6)11-35-19(31)13(2)3/h12-15,20H,8-11H2,1-7H3,(H2,25,27,28)(H2,29,32,33)/t14-,15-,20+,23+/m0/s1
InChIKeyJTBQOVMWRQJTTQ-VNDCGHBJSA-N
XLogP3.41
TPSA172.94 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.02
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-methyloxolan-2-yl]methoxy-N-[(2R)-3,3-dimethyl-1-(2-methylpropanoyloxy)butan-2-yl]phosphonamidic acid with MolForge

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Related Compounds

[2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-3,3-dimethylbutyl] 2-methylpropanoate
CID 123752513
[(2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl] 2-methylpropanoate
CID 118966211
[(2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl] 2-methylpropanoate
CID 118966212
ethyl (2S)-2-[[[(2S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate
CID 130280547
propan-2-yl (2R)-2-[[[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90055820
propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90380628
[(2S)-2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-3-methylbutyl] 2-methylpropanoate
CID 118966225
[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 53466215
2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate
CID 90693594
[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium
CID 90382802
[[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 157228297
ethyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate
CID 70800367

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-methyloxolan-2-yl]methoxy-N-[(2R)-3,3-dimethyl-1-(2-methylpropanoyloxy)butan-2-yl]phosphonamidic acid?
The IUPAC name of [(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-methyloxolan-2-yl]methoxy-N-[(2R)-3,3-dimethyl-1-(2-methylpropanoyloxy)butan-2-yl]phosphonamidic acid (CID 134425142) is [(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-methyloxolan-2-yl]methoxy-N-[(2R)-3,3-dimethyl-1-(2-methylpropanoyloxy)butan-2-yl]phosphonamidic acid.
What is the SMILES notation for [(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-methyloxolan-2-yl]methoxy-N-[(2R)-3,3-dimethyl-1-(2-methylpropanoyloxy)butan-2-yl]phosphonamidic acid?
The canonical SMILES for [(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-methyloxolan-2-yl]methoxy-N-[(2R)-3,3-dimethyl-1-(2-methylpropanoyloxy)butan-2-yl]phosphonamidic acid is CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)N[C@@H](COC(=O)C(C)C)C(C)(C)C)C[C@@]1(C)Cl.
What is the InChIKey of [(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-methyloxolan-2-yl]methoxy-N-[(2R)-3,3-dimethyl-1-(2-methylpropanoyloxy)butan-2-yl]phosphonamidic acid?
The InChIKey is JTBQOVMWRQJTTQ-VNDCGHBJSA-N. The full InChI is InChI=1S/C23H38ClN6O7P/c1-8-34-18-16-17(27-21(25)28-18)30(12-26-16)20-23(7,24)9-14(37-20)10-36-38(32,33)29-15(22(4,5)6)11-35-19(31)13(2)3/h12-15,20H,8-11H2,1-7H3,(H2,25,27,28)(H2,29,32,33)/t14-,15-,20+,23+/m0/s1.
What are the key properties of [(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-methyloxolan-2-yl]methoxy-N-[(2R)-3,3-dimethyl-1-(2-methylpropanoyloxy)butan-2-yl]phosphonamidic acid?
[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-methyloxolan-2-yl]methoxy-N-[(2R)-3,3-dimethyl-1-(2-methylpropanoyloxy)butan-2-yl]phosphonamidic acid has a molecular weight of 577.02 g/mol, XLogP of 3.41, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-methyloxolan-2-yl]methoxy-N-[(2R)-3,3-dimethyl-1-(2-methylpropanoyloxy)butan-2-yl]phosphonamidic acid is sourced from PubChem (CID 134425142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).