(2S)-4-[[(4aR,6R,7S,7aR)-6-(6-amino-2-chloropurin-9-yl)-7-fluoro-2-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxy]-2-methylbutanoic acid

C15H19ClFN5O7P+ — CID 156564719

IUPAC(2S)-4-[[(4aR,6R,7S,7aR)-6-(6-amino-2-chloropurin-9-yl)-7-fluoro-2-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxy]-2-methylbutanoic acid
SMILESC[C@@H](CCO[P+]1(O)OC[C@H]2O[C@@H](n3cnc4c(N)nc(Cl)nc43)[C@@H](F)[C@@H]2O1)C(=O)O
InChIInChI=1S/C15H18ClFN5O7P/c1-6(14(23)24)2-3-26-30(25)27-4-7-10(29-30)8(17)13(28-7)22-5-19-9-11(18)20-15(16)21-12(9)22/h5-8,10,13,25H,2-4H2,1H3,(H2-,18,20,21,23,24)/p+1/t6-,7+,8-,10+,13+,30?/m0/s1
InChIKeyRRYTWGLKOSPVNI-SXIBGENLSA-O
MW466.77 g/mol
LogP1.51
Rot. Bonds6

About (2S)-4-[[(4aR,6R,7S,7aR)-6-(6-amino-2-chloropurin-9-yl)-7-fluoro-2-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxy]-2-methylbutanoic acid

(2S)-4-[[(4aR,6R,7S,7aR)-6-(6-amino-2-chloropurin-9-yl)-7-fluoro-2-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxy]-2-methylbutanoic acid (PubChem CID 156564719) has the molecular formula C15H19ClFN5O7P+ and a molecular weight of 466.77 g/mol. Its IUPAC name is (2S)-4-[[(4aR,6R,7S,7aR)-6-(6-amino-2-chloropurin-9-yl)-7-fluoro-2-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxy]-2-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-4-[[(4aR,6R,7S,7aR)-6-(6-amino-2-chloropurin-9-yl)-7-fluoro-2-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxy]-2-methylbutanoic acid
PubChem CID156564719
Molecular FormulaC15H19ClFN5O7P+
Molecular Weight466.77 g/mol
Exact Mass466.07
IUPAC Name(2S)-4-[[(4aR,6R,7S,7aR)-6-(6-amino-2-chloropurin-9-yl)-7-fluoro-2-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxy]-2-methylbutanoic acid
SMILESC[C@@H](CCO[P+]1(O)OC[C@H]2O[C@@H](n3cnc4c(N)nc(Cl)nc43)[C@@H](F)[C@@H]2O1)C(=O)O
InChIInChI=1S/C15H18ClFN5O7P/c1-6(14(23)24)2-3-26-30(25)27-4-7-10(29-30)8(17)13(28-7)22-5-19-9-11(18)20-15(16)21-12(9)22/h5-8,10,13,25H,2-4H2,1H3,(H2-,18,20,21,23,24)/p+1/t6-,7+,8-,10+,13+,30?/m0/s1
InChIKeyRRYTWGLKOSPVNI-SXIBGENLSA-O
XLogP1.51
TPSA164.07 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.77
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S)-4-[[(4aR,6R,7S,7aR)-6-(6-amino-2-chloropurin-9-yl)-7-fluoro-2-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxy]-2-methylbutanoic acid with MolForge

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Related Compounds

2-[[(4aR,6R,7R)-6-(6-amino-2-chloropurin-9-yl)-7-fluoro-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetic acid
CID 118550416
ethyl (2S)-2-[[(2R,3S,3aR,7aS)-2-(6-amino-2-chloropurin-9-yl)-3-fluoro-5-oxo-2,3,3a,4,7,7a-hexahydrofuro[3,2-d]oxaphosphinin-5-yl]amino]propanoate
CID 129033452
[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-methylpropyl carbonate
CID 139431168
[1-[[(2R,3R,4S)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methoxy-2-oxoethyl]phosphonic acid
CID 134338141
[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139431163
(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 56973707
(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]butanoic acid
CID 89212254
(6aS,8S,9S,9aS)-8-(6-amino-2-chloropurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol
CID 10697793
[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139431174
4-[[(2S,4aR,6R,7S,7aS)-6-(2-amino-6-methoxypurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoic acid
CID 156564754
2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanoic acid
CID 146282824
(2S,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-4-(18F)fluoro-5-(hydroxymethyl)oxolan-3-ol
CID 25241185

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(4aR,6R,7S,7aR)-6-(6-amino-2-chloropurin-9-yl)-7-fluoro-2-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxy]-2-methylbutanoic acid?
The IUPAC name of (2S)-4-[[(4aR,6R,7S,7aR)-6-(6-amino-2-chloropurin-9-yl)-7-fluoro-2-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxy]-2-methylbutanoic acid (CID 156564719) is (2S)-4-[[(4aR,6R,7S,7aR)-6-(6-amino-2-chloropurin-9-yl)-7-fluoro-2-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxy]-2-methylbutanoic acid.
What is the SMILES notation for (2S)-4-[[(4aR,6R,7S,7aR)-6-(6-amino-2-chloropurin-9-yl)-7-fluoro-2-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxy]-2-methylbutanoic acid?
The canonical SMILES for (2S)-4-[[(4aR,6R,7S,7aR)-6-(6-amino-2-chloropurin-9-yl)-7-fluoro-2-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxy]-2-methylbutanoic acid is C[C@@H](CCO[P+]1(O)OC[C@H]2O[C@@H](n3cnc4c(N)nc(Cl)nc43)[C@@H](F)[C@@H]2O1)C(=O)O.
What is the InChIKey of (2S)-4-[[(4aR,6R,7S,7aR)-6-(6-amino-2-chloropurin-9-yl)-7-fluoro-2-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxy]-2-methylbutanoic acid?
The InChIKey is RRYTWGLKOSPVNI-SXIBGENLSA-O. The full InChI is InChI=1S/C15H18ClFN5O7P/c1-6(14(23)24)2-3-26-30(25)27-4-7-10(29-30)8(17)13(28-7)22-5-19-9-11(18)20-15(16)21-12(9)22/h5-8,10,13,25H,2-4H2,1H3,(H2-,18,20,21,23,24)/p+1/t6-,7+,8-,10+,13+,30?/m0/s1.
What are the key properties of (2S)-4-[[(4aR,6R,7S,7aR)-6-(6-amino-2-chloropurin-9-yl)-7-fluoro-2-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxy]-2-methylbutanoic acid?
(2S)-4-[[(4aR,6R,7S,7aR)-6-(6-amino-2-chloropurin-9-yl)-7-fluoro-2-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxy]-2-methylbutanoic acid has a molecular weight of 466.77 g/mol, XLogP of 1.51, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[(4aR,6R,7S,7aR)-6-(6-amino-2-chloropurin-9-yl)-7-fluoro-2-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxy]-2-methylbutanoic acid is sourced from PubChem (CID 156564719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).