methyl 2-[[[(2S,5S)-2-(6-aminopurin-9-yl)spiro[2.2]pentan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C21H25N6O5P — CID 10322564

IUPACmethyl 2-[[[(2S,5S)-2-(6-aminopurin-9-yl)spiro[2.2]pentan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCOC(=O)C(C)NP(=O)(OC[C@H]1CC12C[C@@H]2n1cnc2c(N)ncnc21)Oc1ccccc1
InChIInChI=1S/C21H25N6O5P/c1-13(20(28)30-2)26-33(29,32-15-6-4-3-5-7-15)31-10-14-8-21(14)9-16(21)27-12-25-17-18(22)23-11-24-19(17)27/h3-7,11-14,16H,8-10H2,1-2H3,(H,26,29)(H2,22,23,24)/t13?,14-,16+,21?,33?/m1/s1
InChIKeyNWPCOGHPKICYAZ-YMBKWXCASA-N
MW472.44 g/mol
LogP2.71
Rot. Bonds9

About methyl 2-[[[(2S,5S)-2-(6-aminopurin-9-yl)spiro[2.2]pentan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate

methyl 2-[[[(2S,5S)-2-(6-aminopurin-9-yl)spiro[2.2]pentan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 10322564) has the molecular formula C21H25N6O5P and a molecular weight of 472.44 g/mol. Its IUPAC name is methyl 2-[[[(2S,5S)-2-(6-aminopurin-9-yl)spiro[2.2]pentan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[[(2S,5S)-2-(6-aminopurin-9-yl)spiro[2.2]pentan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID10322564
Molecular FormulaC21H25N6O5P
Molecular Weight472.44 g/mol
Exact Mass472.16
IUPAC Namemethyl 2-[[[(2S,5S)-2-(6-aminopurin-9-yl)spiro[2.2]pentan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCOC(=O)C(C)NP(=O)(OC[C@H]1CC12C[C@@H]2n1cnc2c(N)ncnc21)Oc1ccccc1
InChIInChI=1S/C21H25N6O5P/c1-13(20(28)30-2)26-33(29,32-15-6-4-3-5-7-15)31-10-14-8-21(14)9-16(21)27-12-25-17-18(22)23-11-24-19(17)27/h3-7,11-14,16H,8-10H2,1-2H3,(H,26,29)(H2,22,23,24)/t13?,14-,16+,21?,33?/m1/s1
InChIKeyNWPCOGHPKICYAZ-YMBKWXCASA-N
XLogP2.71
TPSA143.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.44
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 2-[[[(2S,5S)-2-(6-aminopurin-9-yl)spiro[2.2]pentan-5-yl]methoxy-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

methyl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 155679792
methyl (2S)-2-[[[(1R,2R,3R,4R)-4-(6-aminopurin-9-yl)-3-fluoro-2-hydroxy-5-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 71533662
benzyl (2S)-2-[[[(4R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 165172903
benzyl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 121373788
benzyl (2S)-2-[[[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 152891115
2-ethylbutyl (2S)-2-[[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 176945058
(3S)-3-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butan-2-one
CID 169427831
2-[[[(1R,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxy-5-methylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoic acid
CID 134330262
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
prop-2-enyl (2S)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 134215241
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
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;methane;methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methyl (2S)-3-[chloro(phenoxy)phosphoryl]-2-methylpropanoate
CID 159539011

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[(2S,5S)-2-(6-aminopurin-9-yl)spiro[2.2]pentan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of methyl 2-[[[(2S,5S)-2-(6-aminopurin-9-yl)spiro[2.2]pentan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 10322564) is methyl 2-[[[(2S,5S)-2-(6-aminopurin-9-yl)spiro[2.2]pentan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for methyl 2-[[[(2S,5S)-2-(6-aminopurin-9-yl)spiro[2.2]pentan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for methyl 2-[[[(2S,5S)-2-(6-aminopurin-9-yl)spiro[2.2]pentan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate is COC(=O)C(C)NP(=O)(OC[C@H]1CC12C[C@@H]2n1cnc2c(N)ncnc21)Oc1ccccc1.
What is the InChIKey of methyl 2-[[[(2S,5S)-2-(6-aminopurin-9-yl)spiro[2.2]pentan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is NWPCOGHPKICYAZ-YMBKWXCASA-N. The full InChI is InChI=1S/C21H25N6O5P/c1-13(20(28)30-2)26-33(29,32-15-6-4-3-5-7-15)31-10-14-8-21(14)9-16(21)27-12-25-17-18(22)23-11-24-19(17)27/h3-7,11-14,16H,8-10H2,1-2H3,(H,26,29)(H2,22,23,24)/t13?,14-,16+,21?,33?/m1/s1.
What are the key properties of methyl 2-[[[(2S,5S)-2-(6-aminopurin-9-yl)spiro[2.2]pentan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
methyl 2-[[[(2S,5S)-2-(6-aminopurin-9-yl)spiro[2.2]pentan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 472.44 g/mol, XLogP of 2.71, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[(2S,5S)-2-(6-aminopurin-9-yl)spiro[2.2]pentan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 10322564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).