bis(carbon dioxide);9-[(2R,5R)-3-fluoro-5-[[methyl-[(2S)-2-methylbutyl]phosphoryl]methoxy]-2,5-dihydrofuran-2-yl]purin-6-amine;2-hydroxy-2-methylbutanedioic acid

C23H31FN5O12P — CID 158874584

IUPACbis(carbon dioxide);9-[(2R,5R)-3-fluoro-5-[[methyl-[(2S)-2-methylbutyl]phosphoryl]methoxy]-2,5-dihydrofuran-2-yl]purin-6-amine;2-hydroxy-2-methylbutanedioic acid
SMILESCC(O)(CC(=O)O)C(=O)O.CC[C@H](C)C[P@](C)(=O)CO[C@@H]1C=C(F)[C@H](n2cnc3c(N)ncnc32)O1.O=C=O.O=C=O
InChIInChI=1S/C16H23FN5O3P.C5H8O5.2CO2/c1-4-10(2)6-26(3,23)9-24-12-5-11(17)16(25-12)22-8-21-13-14(18)19-7-20-15(13)22;1-5(10,4(8)9)2-3(6)7;2*2-1-3/h5,7-8,10,12,16H,4,6,9H2,1-3H3,(H2,18,19,20);10H,2H2,1H3,(H,6,7)(H,8,9);;/t10-,12-,16+,26-;;;/m0.../s1
InChIKeyJCGSMRHGYBFBOI-PINRTBSJSA-N
MW619.50 g/mol
LogP1.26
Rot. Bonds10

About bis(carbon dioxide);9-[(2R,5R)-3-fluoro-5-[[methyl-[(2S)-2-methylbutyl]phosphoryl]methoxy]-2,5-dihydrofuran-2-yl]purin-6-amine;2-hydroxy-2-methylbutanedioic acid

bis(carbon dioxide);9-[(2R,5R)-3-fluoro-5-[[methyl-[(2S)-2-methylbutyl]phosphoryl]methoxy]-2,5-dihydrofuran-2-yl]purin-6-amine;2-hydroxy-2-methylbutanedioic acid (PubChem CID 158874584) has the molecular formula C23H31FN5O12P and a molecular weight of 619.50 g/mol. Its IUPAC name is bis(carbon dioxide);9-[(2R,5R)-3-fluoro-5-[[methyl-[(2S)-2-methylbutyl]phosphoryl]methoxy]-2,5-dihydrofuran-2-yl]purin-6-amine;2-hydroxy-2-methylbutanedioic acid.

Molecular Properties

Compound Namebis(carbon dioxide);9-[(2R,5R)-3-fluoro-5-[[methyl-[(2S)-2-methylbutyl]phosphoryl]methoxy]-2,5-dihydrofuran-2-yl]purin-6-amine;2-hydroxy-2-methylbutanedioic acid
PubChem CID158874584
Molecular FormulaC23H31FN5O12P
Molecular Weight619.50 g/mol
Exact Mass619.17
IUPAC Namebis(carbon dioxide);9-[(2R,5R)-3-fluoro-5-[[methyl-[(2S)-2-methylbutyl]phosphoryl]methoxy]-2,5-dihydrofuran-2-yl]purin-6-amine;2-hydroxy-2-methylbutanedioic acid
SMILESCC(O)(CC(=O)O)C(=O)O.CC[C@H](C)C[P@](C)(=O)CO[C@@H]1C=C(F)[C@H](n2cnc3c(N)ncnc32)O1.O=C=O.O=C=O
InChIInChI=1S/C16H23FN5O3P.C5H8O5.2CO2/c1-4-10(2)6-26(3,23)9-24-12-5-11(17)16(25-12)22-8-21-13-14(18)19-7-20-15(13)22;1-5(10,4(8)9)2-3(6)7;2*2-1-3/h5,7-8,10,12,16H,4,6,9H2,1-3H3,(H2,18,19,20);10H,2H2,1H3,(H,6,7)(H,8,9);;/t10-,12-,16+,26-;;;/m0.../s1
InChIKeyJCGSMRHGYBFBOI-PINRTBSJSA-N
XLogP1.26
TPSA268.26 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.50
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze bis(carbon dioxide);9-[(2R,5R)-3-fluoro-5-[[methyl-[(2S)-2-methylbutyl]phosphoryl]methoxy]-2,5-dihydrofuran-2-yl]purin-6-amine;2-hydroxy-2-methylbutanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

2-methylpropyl 2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-[[2-(2-methylpropoxy)-2-oxoethyl]amino]phosphoryl]amino]acetate
CID 46887118
ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate;propanedioic acid
CID 44603338
ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanoate
CID 166135808
ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate;dihydrochloride
CID 73352654
butyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanoate
CID 46887170
butanedioic acid;ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
CID 44603337
cyclopropylmethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
CID 166135844
2-methylpropyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]-3-phenylpropanoate
CID 11621409
ethyl (2S)-3-[[(5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]-2-methylpropanoate;1-hydroxynaphthalene-2-carboxylic acid
CID 158171195
N-[9-[(2R,5R)-5-(dimethylphosphorylmethoxy)-3-fluoro-2,5-dihydrofuran-2-yl]purin-6-yl]benzamide
CID 71036670
ethyl (2S)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]-2-methylpropanoate;1-(4-hydroxy-3-methoxyphenyl)ethanone
CID 162226314
ethane;propan-2-yl 2-[[[5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-[(2-oxo-2-propan-2-yloxyethyl)amino]phosphanyl]amino]butanoate
CID 166135818

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);9-[(2R,5R)-3-fluoro-5-[[methyl-[(2S)-2-methylbutyl]phosphoryl]methoxy]-2,5-dihydrofuran-2-yl]purin-6-amine;2-hydroxy-2-methylbutanedioic acid?
The IUPAC name of bis(carbon dioxide);9-[(2R,5R)-3-fluoro-5-[[methyl-[(2S)-2-methylbutyl]phosphoryl]methoxy]-2,5-dihydrofuran-2-yl]purin-6-amine;2-hydroxy-2-methylbutanedioic acid (CID 158874584) is bis(carbon dioxide);9-[(2R,5R)-3-fluoro-5-[[methyl-[(2S)-2-methylbutyl]phosphoryl]methoxy]-2,5-dihydrofuran-2-yl]purin-6-amine;2-hydroxy-2-methylbutanedioic acid.
What is the SMILES notation for bis(carbon dioxide);9-[(2R,5R)-3-fluoro-5-[[methyl-[(2S)-2-methylbutyl]phosphoryl]methoxy]-2,5-dihydrofuran-2-yl]purin-6-amine;2-hydroxy-2-methylbutanedioic acid?
The canonical SMILES for bis(carbon dioxide);9-[(2R,5R)-3-fluoro-5-[[methyl-[(2S)-2-methylbutyl]phosphoryl]methoxy]-2,5-dihydrofuran-2-yl]purin-6-amine;2-hydroxy-2-methylbutanedioic acid is CC(O)(CC(=O)O)C(=O)O.CC[C@H](C)C[P@](C)(=O)CO[C@@H]1C=C(F)[C@H](n2cnc3c(N)ncnc32)O1.O=C=O.O=C=O.
What is the InChIKey of bis(carbon dioxide);9-[(2R,5R)-3-fluoro-5-[[methyl-[(2S)-2-methylbutyl]phosphoryl]methoxy]-2,5-dihydrofuran-2-yl]purin-6-amine;2-hydroxy-2-methylbutanedioic acid?
The InChIKey is JCGSMRHGYBFBOI-PINRTBSJSA-N. The full InChI is InChI=1S/C16H23FN5O3P.C5H8O5.2CO2/c1-4-10(2)6-26(3,23)9-24-12-5-11(17)16(25-12)22-8-21-13-14(18)19-7-20-15(13)22;1-5(10,4(8)9)2-3(6)7;2*2-1-3/h5,7-8,10,12,16H,4,6,9H2,1-3H3,(H2,18,19,20);10H,2H2,1H3,(H,6,7)(H,8,9);;/t10-,12-,16+,26-;;;/m0.../s1.
What are the key properties of bis(carbon dioxide);9-[(2R,5R)-3-fluoro-5-[[methyl-[(2S)-2-methylbutyl]phosphoryl]methoxy]-2,5-dihydrofuran-2-yl]purin-6-amine;2-hydroxy-2-methylbutanedioic acid?
bis(carbon dioxide);9-[(2R,5R)-3-fluoro-5-[[methyl-[(2S)-2-methylbutyl]phosphoryl]methoxy]-2,5-dihydrofuran-2-yl]purin-6-amine;2-hydroxy-2-methylbutanedioic acid has a molecular weight of 619.50 g/mol, XLogP of 1.26, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);9-[(2R,5R)-3-fluoro-5-[[methyl-[(2S)-2-methylbutyl]phosphoryl]methoxy]-2,5-dihydrofuran-2-yl]purin-6-amine;2-hydroxy-2-methylbutanedioic acid is sourced from PubChem (CID 158874584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).