cyclohexyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate

C28H37FN9O8P — CID 70914582

IUPACcyclohexyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate
SMILESCCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OC2CCCCC2)Oc2ccc(F)cc2)[C@@H](O)[C@@]1(C)N=[N+]=[N-]
InChIInChI=1S/C28H37FN9O8P/c1-4-42-24-21-23(33-27(30)34-24)38(15-32-21)26-28(3,36-37-31)22(39)20(45-26)14-43-47(41,46-19-12-10-17(29)11-13-19)35-16(2)25(40)44-18-8-6-5-7-9-18/h10-13,15-16,18,20,22,26,39H,4-9,14H2,1-3H3,(H,35,41)(H2,30,33,34)/t16-,20+,22+,26+,28+,47?/m0/s1
InChIKeyAPBDNWNDIGKQFC-QECNAMNTSA-N
MW677.63 g/mol
LogP4.33
Rot. Bonds13

About cyclohexyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate

cyclohexyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate (PubChem CID 70914582) has the molecular formula C28H37FN9O8P and a molecular weight of 677.63 g/mol. Its IUPAC name is cyclohexyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Namecyclohexyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate
PubChem CID70914582
Molecular FormulaC28H37FN9O8P
Molecular Weight677.63 g/mol
Exact Mass677.25
IUPAC Namecyclohexyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate
SMILESCCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OC2CCCCC2)Oc2ccc(F)cc2)[C@@H](O)[C@@]1(C)N=[N+]=[N-]
InChIInChI=1S/C28H37FN9O8P/c1-4-42-24-21-23(33-27(30)34-24)38(15-32-21)26-28(3,36-37-31)22(39)20(45-26)14-43-47(41,46-19-12-10-17(29)11-13-19)35-16(2)25(40)44-18-8-6-5-7-9-18/h10-13,15-16,18,20,22,26,39H,4-9,14H2,1-3H3,(H,35,41)(H2,30,33,34)/t16-,20+,22+,26+,28+,47?/m0/s1
InChIKeyAPBDNWNDIGKQFC-QECNAMNTSA-N
XLogP4.33
TPSA230.93 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.63
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze cyclohexyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-fluorophenoxy)phosphoryl]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

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate?
The IUPAC name of cyclohexyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate (CID 70914582) is cyclohexyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for cyclohexyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate?
The canonical SMILES for cyclohexyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate is CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OC2CCCCC2)Oc2ccc(F)cc2)[C@@H](O)[C@@]1(C)N=[N+]=[N-].
What is the InChIKey of cyclohexyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate?
The InChIKey is APBDNWNDIGKQFC-QECNAMNTSA-N. The full InChI is InChI=1S/C28H37FN9O8P/c1-4-42-24-21-23(33-27(30)34-24)38(15-32-21)26-28(3,36-37-31)22(39)20(45-26)14-43-47(41,46-19-12-10-17(29)11-13-19)35-16(2)25(40)44-18-8-6-5-7-9-18/h10-13,15-16,18,20,22,26,39H,4-9,14H2,1-3H3,(H,35,41)(H2,30,33,34)/t16-,20+,22+,26+,28+,47?/m0/s1.
What are the key properties of cyclohexyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate?
cyclohexyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate has a molecular weight of 677.63 g/mol, XLogP of 4.33, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 70914582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).