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

C31H39ClFN6O7P — CID 134165503

IUPAC2,2-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
SMILESCNc1nc(C)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/C31H39ClFN6O7P/c1-18(29(41)43-15-30(3,4)5)38-47(42,46-22-13-9-11-20-10-7-8-12-21(20)22)44-16-31(14-32)25(40)23(33)28(45-31)39-17-35-24-26(34-6)36-19(2)37-27(24)39/h7-13,17-18,23,25,28,40H,14-16H2,1-6H3,(H,38,42)(H,34,36,37)/t18-,23-,25+,28-,31-,47?/m1/s1
InChIKeyVDERBMIPCNDJJL-MYXJFCBNSA-N
MW693.11 g/mol
LogP5.31
Rot. Bonds12

About 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

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 (PubChem CID 134165503) has the molecular formula C31H39ClFN6O7P and a molecular weight of 693.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,2-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
PubChem CID134165503
Molecular FormulaC31H39ClFN6O7P
Molecular Weight693.11 g/mol
Exact Mass692.23
IUPAC Name2,2-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
SMILESCNc1nc(C)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/C31H39ClFN6O7P/c1-18(29(41)43-15-30(3,4)5)38-47(42,46-22-13-9-11-20-10-7-8-12-21(20)22)44-16-31(14-32)25(40)23(33)28(45-31)39-17-35-24-26(34-6)36-19(2)37-27(24)39/h7-13,17-18,23,25,28,40H,14-16H2,1-6H3,(H,38,42)(H,34,36,37)/t18-,23-,25+,28-,31-,47?/m1/s1
InChIKeyVDERBMIPCNDJJL-MYXJFCBNSA-N
XLogP5.31
TPSA158.95 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500693.11
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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 (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
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
ethyl (2R)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
CID 134165565
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
CID 134165559
propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
CID 134165592

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNc1nc(C)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 (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?
The InChIKey is VDERBMIPCNDJJL-MYXJFCBNSA-N. The full InChI is InChI=1S/C31H39ClFN6O7P/c1-18(29(41)43-15-30(3,4)5)38-47(42,46-22-13-9-11-20-10-7-8-12-21(20)22)44-16-31(14-32)25(40)23(33)28(45-31)39-17-35-24-26(34-6)36-19(2)37-27(24)39/h7-13,17-18,23,25,28,40H,14-16H2,1-6H3,(H,38,42)(H,34,36,37)/t18-,23-,25+,28-,31-,47?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 693.11 g/mol, XLogP of 5.31, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134165503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).