2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C30H38ClFN7O7P — CID 137482201

IUPAC2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
SMILESCNc1nc(N)nc2c1ncn2[C@@H]1O[C@](CCl)(COP(=O)(N[C@@H](C)C(=O)OCC(C)(C)C)Oc2cccc3ccccc23)[C@@H](O)[C@@H]1F
InChIInChI=1S/C30H38ClFN7O7P/c1-17(27(41)43-14-29(2,3)4)38-47(42,46-20-12-8-10-18-9-6-7-11-19(18)20)44-15-30(13-31)23(40)21(32)26(45-30)39-16-35-22-24(34-5)36-28(33)37-25(22)39/h6-12,16-17,21,23,26,40H,13-15H2,1-5H3,(H,38,42)(H3,33,34,36,37)/t17-,21-,23-,26+,30+,47?/m0/s1
InChIKeyZIQQTLBOQOKGFJ-WDDBDERESA-N
MW694.10 g/mol
LogP4.58
Rot. Bonds12

About 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 137482201) has the molecular formula C30H38ClFN7O7P and a molecular weight of 694.10 g/mol. Its IUPAC name is 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Name2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
PubChem CID137482201
Molecular FormulaC30H38ClFN7O7P
Molecular Weight694.10 g/mol
Exact Mass693.22
IUPAC Name2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
SMILESCNc1nc(N)nc2c1ncn2[C@@H]1O[C@](CCl)(COP(=O)(N[C@@H](C)C(=O)OCC(C)(C)C)Oc2cccc3ccccc23)[C@@H](O)[C@@H]1F
InChIInChI=1S/C30H38ClFN7O7P/c1-17(27(41)43-14-29(2,3)4)38-47(42,46-20-12-8-10-18-9-6-7-11-19(18)20)44-15-30(13-31)23(40)21(32)26(45-30)39-16-35-22-24(34-5)36-28(33)37-25(22)39/h6-12,16-17,21,23,26,40H,13-15H2,1-5H3,(H,38,42)(H3,33,34,36,37)/t17-,21-,23-,26+,30+,47?/m0/s1
InChIKeyZIQQTLBOQOKGFJ-WDDBDERESA-N
XLogP4.58
TPSA184.97 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.10
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate with MolForge

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Related Compounds

2,2-dimethylpropyl (2R)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 134165503
2,2-dimethylpropyl (2R)-2-[[[(2R,3R,4S,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate
CID 134165633
2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate
CID 134165587
2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate
CID 137482229
propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate
CID 134165635
ethyl (2R)-2-[[[(2R,3R,4S,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 134165545
propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 134165644
2,2-dimethylpropyl (2R)-2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 159878437
2,2-dimethylpropyl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 139294612
2,2-dimethylpropyl (2R)-2-[[[(2R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-fluoro-4-methyl-3H-furan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 134176786
2,2-dimethylpropyl (2R)-2-[[[(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate
CID 170654950
2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 122527319

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?
The IUPAC name of 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 137482201) is 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.
What is the SMILES notation for 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?
The canonical SMILES for 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is CNc1nc(N)nc2c1ncn2[C@@H]1O[C@](CCl)(COP(=O)(N[C@@H](C)C(=O)OCC(C)(C)C)Oc2cccc3ccccc23)[C@@H](O)[C@@H]1F.
What is the InChIKey of 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?
The InChIKey is ZIQQTLBOQOKGFJ-WDDBDERESA-N. The full InChI is InChI=1S/C30H38ClFN7O7P/c1-17(27(41)43-14-29(2,3)4)38-47(42,46-20-12-8-10-18-9-6-7-11-19(18)20)44-15-30(13-31)23(40)21(32)26(45-30)39-16-35-22-24(34-5)36-28(33)37-25(22)39/h6-12,16-17,21,23,26,40H,13-15H2,1-5H3,(H,38,42)(H3,33,34,36,37)/t17-,21-,23-,26+,30+,47?/m0/s1.
What are the key properties of 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?
2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 694.10 g/mol, XLogP of 4.58, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 137482201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).