(2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanal

C21H27FN7O6P — CID 155228762

IUPAC(2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanal
SMILESCNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C=O)Oc2ccccc2)[C@@H](O)[C@@]1(C)F
InChIInChI=1S/C21H27FN7O6P/c1-12(9-30)28-36(32,35-13-7-5-4-6-8-13)33-10-14-16(31)21(2,22)19(34-14)29-11-25-15-17(24-3)26-20(23)27-18(15)29/h4-9,11-12,14,16,19,31H,10H2,1-3H3,(H,28,32)(H3,23,24,26,27)/t12-,14+,16+,19+,21+,36?/m0/s1
InChIKeyKVJNJTDIUJLUCB-AIYQVQAHSA-N
MW523.46 g/mol
LogP1.82
Rot. Bonds10

About (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanal

(2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanal (PubChem CID 155228762) has the molecular formula C21H27FN7O6P and a molecular weight of 523.46 g/mol. Its IUPAC name is (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanal.

Molecular Properties

Compound Name(2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanal
PubChem CID155228762
Molecular FormulaC21H27FN7O6P
Molecular Weight523.46 g/mol
Exact Mass523.17
IUPAC Name(2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanal
SMILESCNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C=O)Oc2ccccc2)[C@@H](O)[C@@]1(C)F
InChIInChI=1S/C21H27FN7O6P/c1-12(9-30)28-36(32,35-13-7-5-4-6-8-13)33-10-14-16(31)21(2,22)19(34-14)29-11-25-15-17(24-3)26-20(23)27-18(15)29/h4-9,11-12,14,16,19,31H,10H2,1-3H3,(H,28,32)(H3,23,24,26,27)/t12-,14+,16+,19+,21+,36?/m0/s1
InChIKeyKVJNJTDIUJLUCB-AIYQVQAHSA-N
XLogP1.82
TPSA175.74 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.46
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 122532049
ethyl (2R)-2-[[[(3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 166727111
propan-2-yl (2R)-2-[[[(2R,3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 177077028
propan-2-yl (2R)-2-[[[(2R,3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 177077005
propan-2-yl 2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate
CID 155229140
ethyl (2R)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 122527290
methyl (2R)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 122527307
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-formyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 156841775
propan-2-yl (2R)-2-[[[(2R,3S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 161200635
ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 166015956
propan-2-yl (2R)-2-[[[(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
CID 170654951
ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 166016010

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanal?
The IUPAC name of (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanal (CID 155228762) is (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanal.
What is the SMILES notation for (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanal?
The canonical SMILES for (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanal is CNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C=O)Oc2ccccc2)[C@@H](O)[C@@]1(C)F.
What is the InChIKey of (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanal?
The InChIKey is KVJNJTDIUJLUCB-AIYQVQAHSA-N. The full InChI is InChI=1S/C21H27FN7O6P/c1-12(9-30)28-36(32,35-13-7-5-4-6-8-13)33-10-14-16(31)21(2,22)19(34-14)29-11-25-15-17(24-3)26-20(23)27-18(15)29/h4-9,11-12,14,16,19,31H,10H2,1-3H3,(H,28,32)(H3,23,24,26,27)/t12-,14+,16+,19+,21+,36?/m0/s1.
What are the key properties of (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanal?
(2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanal has a molecular weight of 523.46 g/mol, XLogP of 1.82, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanal is sourced from PubChem (CID 155228762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).