[(E)-2-[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid;butyl (2S)-2-[[[(E)-2-[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;butyl (2S)-2-aminopropanoate;methane;hydrochloride

C46H82ClN13O18P2 — CID 158920559

IUPAC[(E)-2-[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid;butyl (2S)-2-[[[(E)-2-[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;butyl (2S)-2-aminopropanoate;methane;hydrochloride
SMILESC.C.C.CCCCOC(=O)[C@H](C)N.CCCCOC(=O)[C@H](C)NP(=O)(/C=C/[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O)N[C@@H](C)C(=O)OCCCC.Cl.Nc1nc2c(ncn2[C@@H]2O[C@H](/C=C/P(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C25H40N7O9P.C11H14N5O7P.C7H15NO2.3CH4.ClH/c1-5-7-10-39-23(36)14(3)30-42(38,31-15(4)24(37)40-11-8-6-2)12-9-16-18(33)19(34)22(41-16)32-13-27-17-20(32)28-25(26)29-21(17)35;12-11-14-8-5(9(19)15-11)13-3-16(8)10-7(18)6(17)4(23-10)1-2-24(20,21)22;1-3-4-5-10-7(9)6(2)8;;;;/h9,12-16,18-19,22,33-34H,5-8,10-11H2,1-4H3,(H2,30,31,38)(H3,26,28,29,35);1-4,6-7,10,17-18H,(H2,20,21,22)(H3,12,14,15,19);6H,3-5,8H2,1-2H3;3*1H4;1H/b12-9+;2-1+;;;;;/t14-,15-,16+,18+,19+,22+;4-,6-,7-,10-;6-;;;;/m010..../s1
InChIKeyAZMGFKOLXPGNOX-JKTROKMJSA-N
MW1202.64 g/mol
LogP1.69
Rot. Bonds22

About [(E)-2-[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid;butyl (2S)-2-[[[(E)-2-[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;butyl (2S)-2-aminopropanoate;methane;hydrochloride

[(E)-2-[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid;butyl (2S)-2-[[[(E)-2-[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;butyl (2S)-2-aminopropanoate;methane;hydrochloride (PubChem CID 158920559) has the molecular formula C46H82ClN13O18P2 and a molecular weight of 1202.64 g/mol. Its IUPAC name is [(E)-2-[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid;butyl (2S)-2-[[[(E)-2-[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;butyl (2S)-2-aminopropanoate;methane;hydrochloride.

Molecular Properties

Compound Name[(E)-2-[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid;butyl (2S)-2-[[[(E)-2-[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;butyl (2S)-2-aminopropanoate;methane;hydrochloride
PubChem CID158920559
Molecular FormulaC46H82ClN13O18P2
Molecular Weight1202.64 g/mol
Exact Mass1201.51
IUPAC Name[(E)-2-[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid;butyl (2S)-2-[[[(E)-2-[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;butyl (2S)-2-aminopropanoate;methane;hydrochloride
SMILESC.C.C.CCCCOC(=O)[C@H](C)N.CCCCOC(=O)[C@H](C)NP(=O)(/C=C/[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O)N[C@@H](C)C(=O)OCCCC.Cl.Nc1nc2c(ncn2[C@@H]2O[C@H](/C=C/P(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C25H40N7O9P.C11H14N5O7P.C7H15NO2.3CH4.ClH/c1-5-7-10-39-23(36)14(3)30-42(38,31-15(4)24(37)40-11-8-6-2)12-9-16-18(33)19(34)22(41-16)32-13-27-17-20(32)28-25(26)29-21(17)35;12-11-14-8-5(9(19)15-11)13-3-16(8)10-7(18)6(17)4(23-10)1-2-24(20,21)22;1-3-4-5-10-7(9)6(2)8;;;;/h9,12-16,18-19,22,33-34H,5-8,10-11H2,1-4H3,(H2,30,31,38)(H3,26,28,29,35);1-4,6-7,10,17-18H,(H2,20,21,22)(H3,12,14,15,19);6H,3-5,8H2,1-2H3;3*1H4;1H/b12-9+;2-1+;;;;;/t14-,15-,16+,18+,19+,22+;4-,6-,7-,10-;6-;;;;/m010..../s1
InChIKeyAZMGFKOLXPGNOX-JKTROKMJSA-N
XLogP1.69
TPSA482.14 Ų
H-Bond Donors13
H-Bond Acceptors25
Rotatable Bonds22
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001202.64
LogP ≤ 51.69
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(E)-2-[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid;butyl (2S)-2-[[[(E)-2-[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;butyl (2S)-2-aminopropanoate;methane;hydrochloride with MolForge

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Related Compounds

[(Z)-2-[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid
CID 171447630
butyl (2S)-2-[[2-[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]ethyl-[(1-butoxy-1-oxopropan-2-ylidene)amino]phosphoryl]amino]propanoate
CID 137124924
[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylphosphonic acid
CID 136734354
2-amino-9-(3,4-dihydroxy-5-propyloxolan-2-yl)-1H-purin-6-one
CID 137081388
2-[2-[[(2S,3S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethyl [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;bis(2-methyloctane)
CID 160956638
[(2R,3R,4R,5R)-5-(2-(15N)azanyl-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 172897620
[(2S,3S,4R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 136847914
N-[9-[(2R,3R,4S,5R)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-3-methylbutanamide
CID 135903184
CID 135887834
CID 135887834
2-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-nonoxyoxolan-2-yl]-1H-purin-6-one;N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-nonoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 158219078
2-amino-9-[(2R,3S,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136930563
[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 136752831

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid;butyl (2S)-2-[[[(E)-2-[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;butyl (2S)-2-aminopropanoate;methane;hydrochloride?
The IUPAC name of [(E)-2-[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid;butyl (2S)-2-[[[(E)-2-[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;butyl (2S)-2-aminopropanoate;methane;hydrochloride (CID 158920559) is [(E)-2-[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid;butyl (2S)-2-[[[(E)-2-[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;butyl (2S)-2-aminopropanoate;methane;hydrochloride.
What is the SMILES notation for [(E)-2-[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid;butyl (2S)-2-[[[(E)-2-[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;butyl (2S)-2-aminopropanoate;methane;hydrochloride?
The canonical SMILES for [(E)-2-[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid;butyl (2S)-2-[[[(E)-2-[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;butyl (2S)-2-aminopropanoate;methane;hydrochloride is C.C.C.CCCCOC(=O)[C@H](C)N.CCCCOC(=O)[C@H](C)NP(=O)(/C=C/[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O)N[C@@H](C)C(=O)OCCCC.Cl.Nc1nc2c(ncn2[C@@H]2O[C@H](/C=C/P(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of [(E)-2-[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid;butyl (2S)-2-[[[(E)-2-[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;butyl (2S)-2-aminopropanoate;methane;hydrochloride?
The InChIKey is AZMGFKOLXPGNOX-JKTROKMJSA-N. The full InChI is InChI=1S/C25H40N7O9P.C11H14N5O7P.C7H15NO2.3CH4.ClH/c1-5-7-10-39-23(36)14(3)30-42(38,31-15(4)24(37)40-11-8-6-2)12-9-16-18(33)19(34)22(41-16)32-13-27-17-20(32)28-25(26)29-21(17)35;12-11-14-8-5(9(19)15-11)13-3-16(8)10-7(18)6(17)4(23-10)1-2-24(20,21)22;1-3-4-5-10-7(9)6(2)8;;;;/h9,12-16,18-19,22,33-34H,5-8,10-11H2,1-4H3,(H2,30,31,38)(H3,26,28,29,35);1-4,6-7,10,17-18H,(H2,20,21,22)(H3,12,14,15,19);6H,3-5,8H2,1-2H3;3*1H4;1H/b12-9+;2-1+;;;;;/t14-,15-,16+,18+,19+,22+;4-,6-,7-,10-;6-;;;;/m010..../s1.
What are the key properties of [(E)-2-[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid;butyl (2S)-2-[[[(E)-2-[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;butyl (2S)-2-aminopropanoate;methane;hydrochloride?
[(E)-2-[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid;butyl (2S)-2-[[[(E)-2-[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;butyl (2S)-2-aminopropanoate;methane;hydrochloride has a molecular weight of 1202.64 g/mol, XLogP of 1.69, 22 rotatable bonds, 13 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid;butyl (2S)-2-[[[(E)-2-[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;butyl (2S)-2-aminopropanoate;methane;hydrochloride is sourced from PubChem (CID 158920559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).