propan-2-yl (2S)-2-[[[(1R,2R,3R,4R)-4-(6-aminopurin-9-yl)-3-fluoro-2-hydroxy-5-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate

C24H30FN6O6P — CID 171837004

IUPACpropan-2-yl (2S)-2-[[[(1R,2R,3R,4R)-4-(6-aminopurin-9-yl)-3-fluoro-2-hydroxy-5-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESC=C1[C@@H](n2cnc3c(N)ncnc32)[C@@H](F)[C@H](O)[C@H]1COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1
InChIInChI=1S/C24H30FN6O6P/c1-13(2)36-24(33)15(4)30-38(34,37-16-8-6-5-7-9-16)35-10-17-14(3)20(18(25)21(17)32)31-12-29-19-22(26)27-11-28-23(19)31/h5-9,11-13,15,17-18,20-21,32H,3,10H2,1-2,4H3,(H,30,34)(H2,26,27,28)/t15-,17-,18+,20+,21+,38?/m0/s1
InChIKeyKEEAEGCONKDYAO-NSAZHIHISA-N
MW548.51 g/mol
LogP2.97
Rot. Bonds10

About propan-2-yl (2S)-2-[[[(1R,2R,3R,4R)-4-(6-aminopurin-9-yl)-3-fluoro-2-hydroxy-5-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(1R,2R,3R,4R)-4-(6-aminopurin-9-yl)-3-fluoro-2-hydroxy-5-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 171837004) has the molecular formula C24H30FN6O6P and a molecular weight of 548.51 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(1R,2R,3R,4R)-4-(6-aminopurin-9-yl)-3-fluoro-2-hydroxy-5-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[[(1R,2R,3R,4R)-4-(6-aminopurin-9-yl)-3-fluoro-2-hydroxy-5-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID171837004
Molecular FormulaC24H30FN6O6P
Molecular Weight548.51 g/mol
Exact Mass548.19
IUPAC Namepropan-2-yl (2S)-2-[[[(1R,2R,3R,4R)-4-(6-aminopurin-9-yl)-3-fluoro-2-hydroxy-5-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESC=C1[C@@H](n2cnc3c(N)ncnc32)[C@@H](F)[C@H](O)[C@H]1COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1
InChIInChI=1S/C24H30FN6O6P/c1-13(2)36-24(33)15(4)30-38(34,37-16-8-6-5-7-9-16)35-10-17-14(3)20(18(25)21(17)32)31-12-29-19-22(26)27-11-28-23(19)31/h5-9,11-13,15,17-18,20-21,32H,3,10H2,1-2,4H3,(H,30,34)(H2,26,27,28)/t15-,17-,18+,20+,21+,38?/m0/s1
InChIKeyKEEAEGCONKDYAO-NSAZHIHISA-N
XLogP2.97
TPSA163.71 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.51
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[[(1R,2R,3R,4R)-4-(6-aminopurin-9-yl)-3-fluoro-2-hydroxy-5-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 71533662
propan-2-yl 2-[[[(1R,2E,3S,4R)-3-(6-aminopurin-9-yl)-2-(fluoromethylidene)-4-(hydroxymethyl)cyclobutyl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 147929983
propan-2-yl (2S)-2-[[[(1R,2R,3S,4R,5S)-4-(6-aminopurin-9-yl)-3-fluoro-2-hydroxy-3,5-dimethylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 139293840
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-bromo-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 155513201
propan-2-yl 2-[[[(1S,3S,5S)-3-(6-aminopurin-9-yl)-1-(fluoromethyl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 166964755
propan-2-yl (2S)-2-[[[(1S,3S,5S)-3-(6-aminopurin-9-yl)-1-(fluoromethyl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 156903586
propan-2-yl 2-[[[(2R,3S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 134227089
propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90444951
propan-2-yl (2S)-2-[[[(1R,2R,3S,4R,5R)-4-(2,6-diaminopurin-9-yl)-3-fluoro-2-hydroxy-5-methylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 139294022
2-[[[(1R,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxy-5-methylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoic acid
CID 134330262
methyl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 155679792
propan-2-yl (2R)-2-[[[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 118119537

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(1R,2R,3R,4R)-4-(6-aminopurin-9-yl)-3-fluoro-2-hydroxy-5-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[[(1R,2R,3R,4R)-4-(6-aminopurin-9-yl)-3-fluoro-2-hydroxy-5-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 171837004) is propan-2-yl (2S)-2-[[[(1R,2R,3R,4R)-4-(6-aminopurin-9-yl)-3-fluoro-2-hydroxy-5-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[[(1R,2R,3R,4R)-4-(6-aminopurin-9-yl)-3-fluoro-2-hydroxy-5-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[[(1R,2R,3R,4R)-4-(6-aminopurin-9-yl)-3-fluoro-2-hydroxy-5-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate is C=C1[C@@H](n2cnc3c(N)ncnc32)[C@@H](F)[C@H](O)[C@H]1COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1.
What is the InChIKey of propan-2-yl (2S)-2-[[[(1R,2R,3R,4R)-4-(6-aminopurin-9-yl)-3-fluoro-2-hydroxy-5-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is KEEAEGCONKDYAO-NSAZHIHISA-N. The full InChI is InChI=1S/C24H30FN6O6P/c1-13(2)36-24(33)15(4)30-38(34,37-16-8-6-5-7-9-16)35-10-17-14(3)20(18(25)21(17)32)31-12-29-19-22(26)27-11-28-23(19)31/h5-9,11-13,15,17-18,20-21,32H,3,10H2,1-2,4H3,(H,30,34)(H2,26,27,28)/t15-,17-,18+,20+,21+,38?/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[[(1R,2R,3R,4R)-4-(6-aminopurin-9-yl)-3-fluoro-2-hydroxy-5-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[[(1R,2R,3R,4R)-4-(6-aminopurin-9-yl)-3-fluoro-2-hydroxy-5-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 548.51 g/mol, XLogP of 2.97, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[[(1R,2R,3R,4R)-4-(6-aminopurin-9-yl)-3-fluoro-2-hydroxy-5-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 171837004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).