cyclohexyl (2S)-2-[[[(2R)-2-[(1S)-2-(6-amino-2-fluoropurin-9-yl)-1-hydroxyethyl]-2-methoxybut-3-ynoxy]-phenoxyphosphoryl]amino]propanoate

C27H34FN6O7P — CID 170069402

IUPACcyclohexyl (2S)-2-[[[(2R)-2-[(1S)-2-(6-amino-2-fluoropurin-9-yl)-1-hydroxyethyl]-2-methoxybut-3-ynoxy]-phenoxyphosphoryl]amino]propanoate
SMILESC#C[C@](COP(=O)(N[C@@H](C)C(=O)OC1CCCCC1)Oc1ccccc1)(OC)[C@@H](O)Cn1cnc2c(N)nc(F)nc21
InChIInChI=1S/C27H34FN6O7P/c1-4-27(38-3,21(35)15-34-17-30-22-23(29)31-26(28)32-24(22)34)16-39-42(37,41-20-13-9-6-10-14-20)33-18(2)25(36)40-19-11-7-5-8-12-19/h1,6,9-10,13-14,17-19,21,35H,5,7-8,11-12,15-16H2,2-3H3,(H,33,37)(H2,29,31,32)/t18-,21-,27+,42?/m0/s1
InChIKeyKJVGNBCPNTUAJL-XITOXDLESA-N
MW604.58 g/mol
LogP2.98
Rot. Bonds13

About cyclohexyl (2S)-2-[[[(2R)-2-[(1S)-2-(6-amino-2-fluoropurin-9-yl)-1-hydroxyethyl]-2-methoxybut-3-ynoxy]-phenoxyphosphoryl]amino]propanoate

cyclohexyl (2S)-2-[[[(2R)-2-[(1S)-2-(6-amino-2-fluoropurin-9-yl)-1-hydroxyethyl]-2-methoxybut-3-ynoxy]-phenoxyphosphoryl]amino]propanoate (PubChem CID 170069402) has the molecular formula C27H34FN6O7P and a molecular weight of 604.58 g/mol. Its IUPAC name is cyclohexyl (2S)-2-[[[(2R)-2-[(1S)-2-(6-amino-2-fluoropurin-9-yl)-1-hydroxyethyl]-2-methoxybut-3-ynoxy]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namecyclohexyl (2S)-2-[[[(2R)-2-[(1S)-2-(6-amino-2-fluoropurin-9-yl)-1-hydroxyethyl]-2-methoxybut-3-ynoxy]-phenoxyphosphoryl]amino]propanoate
PubChem CID170069402
Molecular FormulaC27H34FN6O7P
Molecular Weight604.58 g/mol
Exact Mass604.22
IUPAC Namecyclohexyl (2S)-2-[[[(2R)-2-[(1S)-2-(6-amino-2-fluoropurin-9-yl)-1-hydroxyethyl]-2-methoxybut-3-ynoxy]-phenoxyphosphoryl]amino]propanoate
SMILESC#C[C@](COP(=O)(N[C@@H](C)C(=O)OC1CCCCC1)Oc1ccccc1)(OC)[C@@H](O)Cn1cnc2c(N)nc(F)nc21
InChIInChI=1S/C27H34FN6O7P/c1-4-27(38-3,21(35)15-34-17-30-22-23(29)31-26(28)32-24(22)34)16-39-42(37,41-20-13-9-6-10-14-20)33-18(2)25(36)40-19-11-7-5-8-12-19/h1,6,9-10,13-14,17-19,21,35H,5,7-8,11-12,15-16H2,2-3H3,(H,33,37)(H2,29,31,32)/t18-,21-,27+,42?/m0/s1
InChIKeyKJVGNBCPNTUAJL-XITOXDLESA-N
XLogP2.98
TPSA172.94 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.58
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze cyclohexyl (2S)-2-[[[(2R)-2-[(1S)-2-(6-amino-2-fluoropurin-9-yl)-1-hydroxyethyl]-2-methoxybut-3-ynoxy]-phenoxyphosphoryl]amino]propanoate 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

cyclohexyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]propanoate
CID 166026851
2-amino-9-(hydroxymethyl)-1H-purin-6-one;cyclohexyl 2-[[[(2S,3S)-2-fluoro-3-hydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate
CID 144654179
cyclohexyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate
CID 166740711
cycloheptyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate
CID 170219936
[(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-ethynyloxolan-3-yl] 2-methylpropanoate
CID 167679073
cyclohexyl 2-[[[(2S,3S,4R)-4-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate
CID 144654123
(2-amino-6-ethoxypurin-9-yl)methanol;cyclohexyl 2-[[[(2S,3S)-2-fluoro-2,3-dihydroxyhex-4-enoxy]-phenoxyphosphoryl]amino]propanoate
CID 144828789
cyclohexyl 2-[[[(2S,3S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,3-difluoro-4-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate
CID 144766856
heptadecyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 168741527
decyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 168741442
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[[[1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-ethynyloxolan-3-yl] octadecanoate
CID 174203375
[(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] 2-propylpentanoate
CID 175774634

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2S)-2-[[[(2R)-2-[(1S)-2-(6-amino-2-fluoropurin-9-yl)-1-hydroxyethyl]-2-methoxybut-3-ynoxy]-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of cyclohexyl (2S)-2-[[[(2R)-2-[(1S)-2-(6-amino-2-fluoropurin-9-yl)-1-hydroxyethyl]-2-methoxybut-3-ynoxy]-phenoxyphosphoryl]amino]propanoate (CID 170069402) is cyclohexyl (2S)-2-[[[(2R)-2-[(1S)-2-(6-amino-2-fluoropurin-9-yl)-1-hydroxyethyl]-2-methoxybut-3-ynoxy]-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for cyclohexyl (2S)-2-[[[(2R)-2-[(1S)-2-(6-amino-2-fluoropurin-9-yl)-1-hydroxyethyl]-2-methoxybut-3-ynoxy]-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for cyclohexyl (2S)-2-[[[(2R)-2-[(1S)-2-(6-amino-2-fluoropurin-9-yl)-1-hydroxyethyl]-2-methoxybut-3-ynoxy]-phenoxyphosphoryl]amino]propanoate is C#C[C@](COP(=O)(N[C@@H](C)C(=O)OC1CCCCC1)Oc1ccccc1)(OC)[C@@H](O)Cn1cnc2c(N)nc(F)nc21.
What is the InChIKey of cyclohexyl (2S)-2-[[[(2R)-2-[(1S)-2-(6-amino-2-fluoropurin-9-yl)-1-hydroxyethyl]-2-methoxybut-3-ynoxy]-phenoxyphosphoryl]amino]propanoate?
The InChIKey is KJVGNBCPNTUAJL-XITOXDLESA-N. The full InChI is InChI=1S/C27H34FN6O7P/c1-4-27(38-3,21(35)15-34-17-30-22-23(29)31-26(28)32-24(22)34)16-39-42(37,41-20-13-9-6-10-14-20)33-18(2)25(36)40-19-11-7-5-8-12-19/h1,6,9-10,13-14,17-19,21,35H,5,7-8,11-12,15-16H2,2-3H3,(H,33,37)(H2,29,31,32)/t18-,21-,27+,42?/m0/s1.
What are the key properties of cyclohexyl (2S)-2-[[[(2R)-2-[(1S)-2-(6-amino-2-fluoropurin-9-yl)-1-hydroxyethyl]-2-methoxybut-3-ynoxy]-phenoxyphosphoryl]amino]propanoate?
cyclohexyl (2S)-2-[[[(2R)-2-[(1S)-2-(6-amino-2-fluoropurin-9-yl)-1-hydroxyethyl]-2-methoxybut-3-ynoxy]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 604.58 g/mol, XLogP of 2.98, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (2S)-2-[[[(2R)-2-[(1S)-2-(6-amino-2-fluoropurin-9-yl)-1-hydroxyethyl]-2-methoxybut-3-ynoxy]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 170069402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).